Crystallography Open Database

Information card for entry 1519476

1519475 << 1519476 >> 1519477

Preview

Coordinates	1519476.cif

Structure parameters

Formula	C22 H32 N3 O7 P3
Calculated formula	C22 H32 N3 O7 P3
SMILES	COP12=NP(=NP(c3ccccc3)(c3ccccc3)=N1)(OC)OCCOCCOCCOCCO2
Title of publication	2,2-Dipenyl-4,6-cis-oxy(tetraethyleneoxy)-4,6-dimethoxycyclotriphosphazatriene
Authors of publication	Shaw, R. A.; Kilic, A.; Besli, S.; Davies, David B.; Mayer, Thomas A.; Hursthouse, Michael B.; Coles, Simon J.
Journal of publication	Crystal Structure Report Archive
Year of publication	2002
Pages of publication	228
a	11.8293 ± 0.0002 Å
b	10.3312 ± 0.0002 Å
c	21.6318 ± 0.0005 Å
α	90°
β	100.203 ± 0.001°
γ	90°
Cell volume	2601.84 ± 0.09 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0793
Residual factor for significantly intense reflections	0.0518
Weighted residual factors for significantly intense reflections	0.1322
Weighted residual factors for all reflections included in the refinement	0.1525
Goodness-of-fit parameter for all reflections included in the refinement	1
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1519476.cif
136035	2015-05-11	cif/ Adding structures of 1519476 via cif-deposit CGI script.	1519476.cif