CC bond length challenge
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ABCDEFGHIJKLMNOPQRSTU
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Molecule/SMILESCC bond length (Å)Comments
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Jan Jensenethane1.512
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Jan Jensen(CH3)3C-C(CH3)31.597
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Jan Jensen(tBut)3C-C(tBut)31.969tBut = (CH3)3C-
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Geoff Hutchison(CN)3C-C(CN)31.551
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Geoff Hutchison(CO2-)3C-C(CO2-)31.734
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Geoff Hutchison(Chx)3C-C(Chx)1.81Chx = Cyclohexyl
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Jan Jensen(NH3+)3C-C(NH3+)31.972I know, not quite the 0.005 Å in the rules. Geoff, you were on the right track with CO2-
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Bob DylanR3C-CR32.006Pure SciFi oc, but R=C(I)3 calculated with spartan/mmff
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1.992Same compound as above in Avogadro (after running systematic conformer search)
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Jan Jensen7-8 (see comment)1.766compound 7-8 from http://dx.doi.org/10.1038/nature10367
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Andrew Stoneadamantyl dication2.5844-center 2-electron bond between tertiary carbons (inaccurate, will attempt better gamess calculations soon)
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