The structure determination involved: 1/ Carrying out three different fits to all possible pairs pairs of two out of three rotational constants 2/ Evaluating the error components describing the spread of values between the three fits and the most pessimistic statistics from the individual fits 3/ Averaging the structural parameters over the three fits and evaluating the final parameter error ----------------------------------------------------------------------------------------- structure notation* type of fit error component final ------------------------ --------------------------------- --------------- value Fig.1 STRFIT to A,C to B,C to A,B e1 e2 avg+-e3 r(C2-C1) 3, 2 1.4074( 6 1.4073(08) 1.4072(10) 0.0010 0.0002 1.4073(10) r(C3-C2) 4, 3 1.3926(18 1.3925(15) 1.3926(16) 0.0018 0.0002 1.3926(18) r(C4-C3) 5, 4 1.3844( 9 1.3850(11) 1.3846(07) 0.0011 0.0006 1.3847(13) r(C6-C1) 6, 2 1.4020(13 1.4020(14) 1.4018(11) 0.0014 0.0002 1.4019(14) r(C6-C5) 7, 6 1.3807( 9 1.3806( 8) 1.3806( 6) 0.0009 0.0001 1.3806( 9) r(C5-C4) 8, 7 1.4006( 8 1.4001(12) 1.4008( 9) 0.0012 0.0007 1.4005(14) r(C7-C1) 2, 1 1.4545(12 1.4545(10) 1.4547(12) 0.0012 0.0003 1.4546(12) r(C7-O2) 8, 1 1.2239( 6 1.2238( 7) 1.2239( 5) 0.0007 0.0001 1.2239( 7) r(C2-O1) 10, 3 1.3402(13 1.3402(12) 1.3401(12) 0.0013 0.0001 1.3401(13) r(C7-H) 9, 1 1.1006( 4 1.1005( 6) 1.1006( 5) 0.0006 0.0004 1.1006( 7) r(O1-H) 15,10 0.9741( 4 0.9743( 4) 0.9741( 3) 0.0004 0.0003 0.9742( 5) d(O2..H) 10, 8 1.7717( 4 1.7716( 5) 1.7717( 5) 0.0005 0.0002 1.7717( 5) d(O2..O1) 9, 8 2.6357( 4 2.6357( 5) 2.6357( 4) 0.0005 0.0001 2.6357( 5) r(C3-H) 11, 4 1.0820( 3 1.0819( 5) 1.0821( 4) 0.0005 0.0002 1.0820( 5) r(C4-H) 12, 5 1.0821( 2 1.0821( 3) 1.0818( 4) 0.0004 0.0003 1.0820( 5) r(C5-H) 13, 7 1.0804( 2 1.0806( 3) 1.0804( 4) 0.0004 0.0002 1.0805( 4) r(C6-H) 14, 6 1.0837( 5 1.0837( 6) 1.0836( 4) 0.0006 0.0000 1.0837( 6) A(C6-C1-C2) 6, 2, 3 119.74(13) 119.74(12) 119.77(13) 0.13 0.03 119.75(14) A(C1-C6-C5) 7, 6, 2 120.73( 4) 120.73( 5) 120.72( 5) 0.05 0.01 120.73( 5) A(C1-C2-C3) 4, 3, 2 119.44(14) 119.45(13) 119.42(12) 0.14 0.02 119.44(14) A(C6-C5-C4) 5, 4, 3 118.91( 2) 118.92( 3) 118.92( 3) 0.03 0.01 118.92( 3) A(C2-C3-C4) 5, 4, 3 119.88( 5) 119.87( 6) 119.90( 5) 0.06 0.03 119.88( 7) A(C3-C4-C5) 6, 5, 4 121.30( 2) 121.30( 3) 121.27( 3) 0.03 0.03 121.29( 4) A(C2-C1-C7) 3, 2, 1 120.63(14) 120.62(15) 120.60(12) 0.15 0.03 120.61(15) A(C7-C1-C6) 7, 2, 3 119.63( 4) 119.64( 7) 119.63( 6) 0.07 0.01 119.64( 7) A(C1-C7-O2) 8, 1, 2 124.29( 5) 124.30( 8) 124.29( 6) 0.08 0.01 124.29( 8) A(C1-C7-H) 9, 1, 2 115.91( 5) 115.91( 7) 115.91( 4) 0.07 0.00 115.91( 7) A(O2-C7-H) 119.80(10)** A(C2-O1-H) 15,10, 3 107.91( 5) 107.90( 5) 107.91( 5) 0.05 0.01 107.91( 5) A(O1-H..O2) 10, 8, 7 145.93( 1) 145.94( 2) 145.93( 2) 0.02 0.01 145.93( 2) A(C1-C2-O1) 10, 3, 2 121.81(16) 121.81(15) 121.84(15) 0.16 0.03 121.82(16) A(O1-C2-C3) 7, 1, 6 118.75( 4) 118.74( 5) 118.74( 5) 0.05 0.01 118.74( 5) A(C2-C3-H) 11, 4, 3 118.79( 5) 118.81( 6) 118.80( 5) 0.06 0.02 118.80( 6) A(C4-C3-H) 15, 6, 5 121.33( 3) 121.32( 3) 121.30( 4) 0.04 0.03 121.32( 5) A(C3-C4-H) 14, 5, 6 119.21( 6) 119.18( 9) 119.23( 7) 0.09 0.05 119.22(11) A(C5-C4-H) 12, 5, 7 119.49( 5) 119.52( 7) 119.49( 6) 0.07 0.03 119.50( 8) A(C6-C5-H) 13, 7, 6 120.72( 4) 120.70( 6) 120.72( 4) 0.06 0.02 120.71( 6) A(C4-C5-H) 13, 8, 7 120.37( 3) 120.37( 3) 120.36( 3) 0.03 0.01 120.37( 4) A(C1-C6-H) 14, 6, 2 118.69( 8) 118.70( 7) 118.71( 7) 0.08 0.02 118.70( 8) A(C5-C6-H) 12, 3, 4 120.58( 6) 120.58( 5) 120.57( 6) 0.06 0.01 120.58( 9) Dev. of fit /uA^1/2 0.000886 0.001002 0.001017 ---------------------------------------------------------------------------------------- * - not all parameters are given explicitly in a single connectivity declaration for STRFIT, so that several alternative declarations were used in order to derive values of all parameters of chemical importance (but all leading to identical fit statistics) ** - derived value from 360-[A(C1-C7-H)+A(C1-C7-O2)] e1 - the largest error on the parameter among the three fits to different rot. constant pairs. e2 - the maximum difference between bond lengths or angle between the three fits e3 = [(e1)^2+(e2)^2]^1/2