Sample Originator: Chris J. Richardsa.
Data Collection: Thomas Gelbrichb and Michael B. Hursthouseb
Structure Determination: Thomas Gelbrichb.
Queen Mary, University of Londona
University of Southamptonb
C62H42Fe . CH2Cl2
InChI=1/2C35H28.2C27H19.2CH2Cl2.2Fe/c2*1-6-16-26(17-7-1)31-32(27-18-8-2-9-19-27)34(29-22-12-4-13-23-29)35(30-24-14-5-15-25-30)33(31)28-20-10-3-11-21-28;2*1-2-10-19(9-1)17-18-27-23-14-6-3-11-20(23)26(21-12-4-7-15-24(21)27)22-13-5-8-16-25(22)27;2*2-1-3;;/h1-4,6-25,30,35H,5H2;1-4,6-25,30-31H,5H2;1-7,9-16,22,26H,8H2;1-12,14-15,26H,13,16H2;2*1H2;;/t;;22?,26-,27+;26-,27+;;;;
| Date Created: | 31 August 2001 |
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| Deposited On: | 23 Dec 2014 12:49 |
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| Deposited By: | Mr Steve Lamond |
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Data collection parameters
| Chemical formula | C63 H44 Cl2 Fe |
| Crystal morphology | |
| Crystal system | Triclinic |
| Space group symbol | P-1 |
| Cell length a | 10.0902(2) |
| Cell length b | 16.9073(3) |
| Cell length c | 28.4041(7) |
| Cell angle alpha | 97.3070(10) |
| Cell angle beta | 93.5060(10) |
| Cell angle gamma | 106.5050(10) |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | |
| R Factor (Obs) | 0.0632 |
| R Factor (All) | 0.1578 |
| Weighted R Factor (Obs) | 0.1030 |
| Weighted R Factor (All) | 0.1174 |
Citation: Richards, Chris J. and Gelbrich, Thomas and Hursthouse, Michael B. (2001) University of Southampton, Crystal Structure Report Archive. (http://ecrystals.chem.soton.ac.uk/836/)
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