Crystallography Open Database

Information card for entry 2241832

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Structure parameters

Chemical name	Tricarbonyl(<i>N</i>-methylpyridine-2-carboxamide-κ^2^<i>N</i>^1^,<i>O</i>)(thiocyanato-κ<i>N</i>)rhenium(I)
Formula	C11 H8 N3 O4 Re S
Calculated formula	C11 H8 N3 O4 Re S
SMILES	[Re]1(C#[O])([O]=C(NC)c2[n]1cccc2)(C#[O])(C#[O])N=C=S
Title of publication	Crystal structure of a second polymorph of tricarbonyl(<i>N</i>-methylpyridine-2-carboxamide-κ^2^<i>N</i>^1^,<i>O</i>)(thiocyanato-κ<i>N</i>)rhenium(I)
Authors of publication	Lyczko, Krzysztof
Journal of publication	Acta Crystallographica Section E
Year of publication	2016
Journal volume	72
Journal issue	10
Pages of publication	1386 - 1389
a	8.3456 ± 0.0001 Å
b	13.3241 ± 0.0001 Å
c	12.7011 ± 0.0001 Å
α	90°
β	99.284 ± 0.001°
γ	90°
Cell volume	1393.83 ± 0.02 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0115
Residual factor for significantly intense reflections	0.0107
Weighted residual factors for significantly intense reflections	0.0248
Weighted residual factors for all reflections included in the refinement	0.0251
Goodness-of-fit parameter for all reflections included in the refinement	1.114
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
186172 (current)	2016-09-06	cif/ hkl/ Adding structures of 2241832 via cif-deposit CGI script.	2241832.cif 2241832.hkl