Sample Originator: C. N. Warriner, Michael B. Hursthouse, Phil A. Gale and Simon J. Coles.
C20H18O8 . 1 . 5(C6H6)
InChI=1/C20H18O8.C4H4.2C3H3/c1-25-17(21)13-5-11(6-14(9-13)18(22)26-2)12-7-15(19(23)27-3)10-16(8-12)20(24)28-4;1-3-4-2;2*1-3-2/h5-10H,1-4H3;1-4H;2*1-3H
| Identification Number: | 10.5258/ecrystals/132 |
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| Date Created: | 13 February 2001 |
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| Deposited On: | 21 Jan 2008 15:29 |
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| Deposited By: | A.N. Admin |
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Depositor Comments
The title structure, C20H18O8·1.5C6H6, is a tetrasubstituted biphenyl which has a pseudo-inversion centre between the two halves. The benzene solvent molecules lie in special positions, one with twofold rotation symmetry and two with inversion symmetry. The tetramethyl ester molecule is twisted and forms a supramolecular assembly of stacked sheets.
Data collection parameters
| Chemical formula | C29 H27 O8 |
| Crystal morphology | |
| Crystal system | Monoclinic |
| Space group symbol | C2/c |
| Cell length a | 37.557(7) |
| Cell length b | 7.0816(14) |
| Cell length c | 22.498(4) |
| Cell angle alpha | 90.00 |
| Cell angle beta | 124.86(3) |
| Cell angle gamma | 90.00 |
| Data collection temperature | 150(2) |
Refinement results
| Solution figure of merit | 0.0457 |
| R Factor (Obs) | 0.0527 |
| R Factor (All) | 0.0946 |
| Weighted R Factor (Obs) | 0.1220 |
| Weighted R Factor (All) | 0.1481 |
Citation: Warriner, C. N. and Hursthouse, Michael B. and Gale, Phil A. and Coles, Simon J. (2001) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/132)
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