Crystallography Open Database

Information card for entry 7061241

Preview

Coordinates	7061241.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49 H37 Cl N4 O2 P2 Ru S
Calculated formula	C49 H37 Cl N4 O2 P2 Ru S
SMILES	[Ru]1(Cl)([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)(N(c2sc3ccccc3n2)C(=O)c2[n]1ccnc2)C#[O]
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	21.3269 ± 0.0017 Å
b	12.2526 ± 0.001 Å
c	37.414 ± 0.003 Å
α	90°
β	97.809 ± 0.004°
γ	90°
Cell volume	9686 ± 1.4 Å³
Cell temperature	100.05 K
Ambient diffraction temperature	100.05 K
Number of distinct elements	8
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	0.047
Residual factor for significantly intense reflections	0.0345
Weighted residual factors for significantly intense reflections	0.0769
Weighted residual factors for all reflections included in the refinement	0.0824
Goodness-of-fit parameter for all reflections included in the refinement	1.008
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
294326 (current)	2024-09-02	cif/7: Fixing some Z values and formulae	7061241.cif
273397	2022-03-05	cif/ Updating files of 7061239, 7061240, 7061241 Original log message: Adding full bibliography for 7061239--7061241.cif.	7061241.cif
272234	2022-01-26	cif/ Adding structures of 7061239, 7061240, 7061241 via cif-deposit CGI script.	7061241.cif