Crystallography Open Database

Information card for entry 7061240

Preview

Coordinates	7061240.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H10 Cl2 N5 O3 Ru S
Calculated formula	C16 H10 Cl2 N5 O3 Ru S
SMILES	[Ru]1(Cl)(Cl)([n]2ccncc2C(=O)N1c1sc2ccccc2n1)(C#[O])C#[O].N#CC
Title of publication	Carboxamide carbonyl-ruthenium(ii) complexes: detailed structural and mechanistic studies in the transfer hydrogenation of ketones
Authors of publication	Kumah, Robert T.; Vijayan, Paranthaman; Ojwach, Stephen O.
Journal of publication	New Journal of Chemistry
Year of publication	2022
Journal volume	46
Journal issue	7
Pages of publication	3146 - 3155
a	8.7777 ± 0.0007 Å
b	10.4016 ± 0.0007 Å
c	20.9559 ± 0.0014 Å
α	90°
β	97.071 ± 0.003°
γ	90°
Cell volume	1898.8 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	99.95 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	0.0413
Residual factor for significantly intense reflections	0.0353
Weighted residual factors for significantly intense reflections	0.0885
Weighted residual factors for all reflections included in the refinement	0.0921
Goodness-of-fit parameter for all reflections included in the refinement	1.092
Diffraction radiation probe	x-ray
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
273397 (current)	2022-03-05	cif/ Updating files of 7061239, 7061240, 7061241 Original log message: Adding full bibliography for 7061239--7061241.cif.	7061240.cif
272234	2022-01-26	cif/ Adding structures of 7061239, 7061240, 7061241 via cif-deposit CGI script.	7061240.cif