Crystallography Open Database

Information card for entry 1519795

1519794 << 1519795 >> 1519796

Preview

Coordinates	1519795.cif

Structure parameters

Formula	C23 H18 Cl Mo N3 O3
Calculated formula	C23 H18 Cl Mo N3 O3
SMILES	[Mo]123(Cl)(C#[O])(C#[O])(C(=C)C1(C2=C=C)C(=O)NCC)[n]1cccc2c1c1c(cc2)ccc[n]31
Title of publication	C23H18Cl1Mo1N3O3
Authors of publication	Hodson, Annabelle; Stephenson, Richard A.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2007
Pages of publication	381
a	9.2976 ± 0.0002 Å
b	27.3184 ± 0.0005 Å
c	8.7746 ± 0.0002 Å
α	90°
β	107.834 ± 0.001°
γ	90°
Cell volume	2121.62 ± 0.08 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.052
Residual factor for significantly intense reflections	0.0461
Weighted residual factors for significantly intense reflections	0.0953
Weighted residual factors for all reflections included in the refinement	0.0982
Goodness-of-fit parameter for all reflections included in the refinement	1.201
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.	1519795.cif
137064	2015-05-20	cif/ Adding structures of 1519795 via cif-deposit CGI script.	1519795.cif