Crystallography Open Database

Information card for entry 1567562

Preview

Coordinates	1567562.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49 H46 B2 F8 N4 O P2 Ru
Calculated formula	C49 H46 B2 F8 N4 O P2 Ru
SMILES	[RuH]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)([n]2ccccc2C=[N]1CCn1c[n+](cc1)C)C#[O].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
Title of publication	Nitrogen–nitrogen-functionalized N-heterocyclic carbene ruthenium(ii) complexes realized efficient CO2 hydrogenation to formate
Authors of publication	Gong, Huihua; Cui, Tianhua; Liu, Zheyuan; Zheng, Yanling; Zheng, Xueli; Fu, Haiyan; Yuan, Maolin; Chen, Hua; Xu, Jiaqi; Li, Ruixiang
Journal of publication	Catalysis Science & Technology
Year of publication	2022
Journal volume	12
Journal issue	20
Pages of publication	6213 - 6218
a	10.0485 ± 0.0005 Å
b	17.8373 ± 0.0009 Å
c	26.9426 ± 0.0015 Å
α	90°
β	98.285 ± 0.005°
γ	90°
Cell volume	4778.7 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293.15 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	0.11
Residual factor for significantly intense reflections	0.0613
Weighted residual factors for significantly intense reflections	0.1395
Weighted residual factors for all reflections included in the refinement	0.1666
Goodness-of-fit parameter for all reflections included in the refinement	0.989
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
278957 (current)	2022-11-07	cif/ Updating files of 1567562, 1567563, 1567564 Original log message: Adding full bibliography for 1567562--1567564.cif.	1567562.cif
277598	2022-09-03	cif/ Adding structures of 1567562, 1567563, 1567564 via cif-deposit CGI script.	1567562.cif