Crystallography Open Database

Information card for entry 1519788

1519787 << 1519788 >> 1519789

Preview

Coordinates	1519788.cif

Structure parameters

Formula	C10 H15 Cl3 N5 O P3
Calculated formula	C10 H15 Cl3 N5 O P3
SMILES	CN1CCCN[P@@]21=NP(=N[P@](=N2)(Oc1ccccc1)Cl)(Cl)Cl.CN1CCCN[P@]21=NP(=N[P@@](=N2)(Oc1ccccc1)Cl)(Cl)Cl
Title of publication	C10H15Cl3N5OP3
Authors of publication	Davies, David B.; Besli, S.; Kilic, A.; Coles, Simon J.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2007
Pages of publication	346
a	9.6827 ± 0.0001 Å
b	22.3776 ± 0.0002 Å
c	16.0124 ± 0.0002 Å
α	90°
β	91.846 ± 0.001°
γ	90°
Cell volume	3467.7 ± 0.06 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0345
Residual factor for significantly intense reflections	0.0316
Weighted residual factors for significantly intense reflections	0.0696
Weighted residual factors for all reflections included in the refinement	0.0714
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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.	1519788.cif
137057	2015-05-20	cif/ Adding structures of 1519788 via cif-deposit CGI script.	1519788.cif