Sample Originator: Robert A. Shawa and David B. Daviesa.
Data Collection: Simon J. Colesb and Michael B. Hursthouseb
Structure Determination: Simon J. Colesb.
Birkbeck College, University of Londona
University of Southamptonb
C10.5H20.5Cl2.5N5O3P3
InChI=1/C11H30N5O4P3.C6H20Cl2N5O2P3.C3H6.CHCl3/c1-2-16-7-3-6-12-21(16)13-22(17-8-4-9-18-22)15-23(14-21)19-10-5-11-20-23;7-16-11-17(8,15-6-2-5-14-16)13-18(12-16)9-3-1-4-10-18;1-2-3-1;2-1(3)4/h12-15,21-23H,2-11H2,1H3;9-13,16-18H,1-6H2;1-3H2;1H
| Controlled Keywords: | phosphazenes |
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| Date Created: | 02 May 2001 |
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| Deposited On: | 08 Nov 2013 15:25 |
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| Deposited By: | Mr Steve Lamond |
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Depositor Comments
Disorder in C8 (55:45). P1-P2 contraction, P1-P2 = 2.627, P2-P3 = 2.769, P1-P3 = 2.761, P4-P5 = 2.791, P5-P6 = 2.742, P4-P6 = 2.782. Hydrogens in calculated positions apart from H5N and H8N. CHCl3 present (omitted from figure). Amido protons included to show meso (R/S) form.
Data collection parameters
| Chemical formula | C10 H20.50 Cl2.50 N5 O3 P3 |
| Crystal morphology | |
| Crystal system | Orthorhombic |
| Space group symbol | Pna2(1) |
| Cell length a | 15.229(3) |
| Cell length b | 26.120(5) |
| Cell length c | 9.2683(19) |
| Cell angle alpha | 90.00 |
| Cell angle beta | 90.00 |
| Cell angle gamma | 90.00 |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | |
| R Factor (Obs) | 0.0432 |
| R Factor (All) | 0.0581 |
| Weighted R Factor (Obs) | 0.0973 |
| Weighted R Factor (All) | 0.1045 |
Citation: Shaw, Robert A. and Davies, David B. and Coles, Simon J. and Hursthouse, Michael B. (2001) University of Southampton, Crystal Structure Report Archive. (http://ecrystals.chem.soton.ac.uk/786/)
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