Sample Originator: Mark (B.M.) Herona.

Data Collection: Peter N. Hortonb and Michael B. Hursthouseb

Structure Determination: Peter N. Hortonb.

University of Leedsa
University of Southamptonb



Controlled Keywords:organic compounds
Date Created:07 February 2003
Deposited On:17 Feb 2010 14:42
Deposited By:Mr Steve Lamond

Depositor Comments

All hydrogen atoms are fixed. The halogen is disordered and appears to be split 1:1 between bromine and chlorine. This disorder gives the best fit for the data.

Data collection parameters

Chemical formulaC27 H21 Br0.50 Cl0.50 O3
Crystal morphology
Crystal systemMonoclinic
Space group symbolP2(1)/n
Cell length a11.1956(3)
Cell length b10.5272(3)
Cell length c18.8213(6)
Cell angle alpha90.00
Cell angle beta102.6660(10)
Cell angle gamma90.00
Data collection temperature120(2)

Refinement results

Solution figure of merit
R Factor (Obs)0.0582
R Factor (All)0.0884
Weighted R Factor (Obs)0.1154
Weighted R Factor (All)0.1245

Citation: Heron, Mark (B.M.) and Horton, Peter N. and Hursthouse, Michael B. (2003) University of Southampton, Crystal Structure Report Archive. (http://ecrystals.chem.soton.ac.uk/1080/)
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