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96SRC243 (982) - C~31~H28~O~3~S

Sample Originator: John D. Hepwortha and Chris D. Gabbuttb.

Data Collection: Dai E. Hibbsc and Michael B. Hursthoused

Structure Determination: Dai E. Hibbsc and Steven J. Lamondd.

University of Hulla
University of Leedsb
University of Sydneyc
University of Southamptond

C~31~H28~O~3~S

InChI=1/C31H28O3S/c1-3-22-26(20-13-7-5-8-14-20)27(21-15-9-6-10-16-21)31(4-2,30(22)34)19-24(32)29-28(33)23-17-11-12-18-25(23)35-29/h5-18,22,33H,3-4,19H2,1-2H3/t22-,31-/m0/s1

Date Created:24 September 1996
Deposited On:23 Dec 2014 13:23
Deposited By:Mr Steve Lamond

Data collection parameters

Chemical formulaC31 H28 O3 S
Crystal morphology
Crystal systemTriclinic
Space group symbolP-1
Cell length a10.8900(10)
Cell length b11.065(3)
Cell length c12.8760(10)
Cell angle alpha64.610(3)
Cell angle beta68.140(10)
Cell angle gamma79.900(8)
Data collection temperature293(2)

Refinement results

Solution figure of merit
R Factor (Obs)0.0400
R Factor (All)0.0560
Weighted R Factor (Obs)0.0882
Weighted R Factor (All)0.0935

Citation: Hepworth, John D. and Gabbutt, Chris D. and Hibbs, Dai E. and Hursthouse, Michael B. and Lamond, Steven J. (1996) University of Southampton, Crystal Structure Report Archive. (http://ecrystals.chem.soton.ac.uk/797/)
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Available Files

Final Result

96SRC243.cif18k
96SRC243.cml9k

Validation

96SRC243_checkcif.htm9k

Refinement

96SRC243.res9k

Processing

96SRC243.hkl101k

Other Files

96SRC243.inchi3k
96SRC243.jpg1497k
96SRC243.mol5k
96SRC243_ellipsoid.gif25k
molecule.jpg60k

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