Crystallography Open Database

Information card for entry 1519243

1519242 << 1519243 >> 1519244

Preview

Coordinates	1519243.cif

Structure parameters

Formula	C15 H25 Cl8 N9 P6 S
Calculated formula	C15 H25 Cl8 N9 P6 S
SMILES	c1(c(cc(cc1)C)C)SP1(=NP(=NP(=N1)(Cl)Cl)(Cl)Cl)NCCCCN1CCCNP21=NP(=NP(=N2)(Cl)Cl)(Cl)Cl
Title of publication	(4,4,6,6-tetrachloro-2-[(2,4-dimethylphenyl)thio]-N-[4-(2,2,4,4- tetrachloro- 1,3,5,7,11-pentaaza-2?5,4?5,6?5-triphosphaspiro[5.5] undeca-1,3,5-trien-7-yl) butyl]-1,3,5,2?5,4?5,6?5- triazatriphosphinin-2-amine (C15H25Cl8N9P6S)
Authors of publication	Shaw, R. A.; Davies, David B.; Kilic, A.; Ibisoglu, H.; Coles, Simon J.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2000
Pages of publication	336
a	8.5829 ± 0.0017 Å
b	15.587 ± 0.003 Å
c	25.277 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	3381.6 ± 1.1 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0665
Residual factor for significantly intense reflections	0.0453
Weighted residual factors for significantly intense reflections	0.1003
Weighted residual factors for all reflections included in the refinement	0.1127
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1519243.cif
135563	2015-05-05	cif/ Adding structures of 1519243 via cif-deposit CGI script.	1519243.cif