Crystallography Open Database

Information card for entry 1565545

Preview

Coordinates	1565545.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H39 N3 O2 P2 Ru S
Calculated formula	C50 H39 N3 O2 P2 Ru S
SMILES	[RuH]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)(N(c2sc3c(n2)cccc3)C(=O)c2[n]1cccc2)C#[O]
Title of publication	Ruthenium(II) complexes of pyridine-carboxamide ligands bearing appended benzothiazole/benzimidazole rings: Structural diversity and catalysis
Authors of publication	Vijayan, Paranthaman; Yadav, Samanta; Yadav, Sunil; Gupta, Rajeev
Journal of publication	Inorganica Chimica Acta
Year of publication	2020
Journal volume	502
Pages of publication	119285
a	10.8987 ± 0.0004 Å
b	16.1704 ± 0.0005 Å
c	24.0492 ± 0.0008 Å
α	90°
β	91.034 ± 0.003°
γ	90°
Cell volume	4237.7 ± 0.2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	7
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	0.1104
Residual factor for significantly intense reflections	0.0535
Weighted residual factors for significantly intense reflections	0.0983
Weighted residual factors for all reflections included in the refinement	0.1169
Goodness-of-fit parameter for all reflections included in the refinement	0.989
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
271125 (current)	2021-12-06	cif/ Adding structures of 1565540, 1565541, 1565542, 1565543, 1565544, 1565545, 1565546 via cif-deposit CGI script.	1565545.cif