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
C27H21Br0.50Cl0.50O3
InChI=1/C27H21ClO3.BrH/c1-29-22-9-4-19(5-10-22)27(20-6-11-23(30-2)12-7-20)16-15-25-24-13-8-21(28)17-18(24)3-14-26(25)31-27;/h3-17H,1-2H3;1H
| Controlled Keywords: | organic compounds |
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| Date Created: | 07 February 2003 |
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| Deposited On: | 17 Feb 2010 14:42 |
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| Deposited By: | Mr Steve Lamond |
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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 formula | C27 H21 Br0.50 Cl0.50 O3 |
| Crystal morphology | |
| Crystal system | Monoclinic |
| Space group symbol | P2(1)/n |
| Cell length a | 11.1956(3) |
| Cell length b | 10.5272(3) |
| Cell length c | 18.8213(6) |
| Cell angle alpha | 90.00 |
| Cell angle beta | 102.6660(10) |
| Cell angle gamma | 90.00 |
| Data collection temperature | 120(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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