Crystallography Open Database

Information card for entry 1567161

Preview

Coordinates	1567161.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	RuBMP B2S
Formula	C29 H29 B2 Cl2 N2 P Ru S3
Calculated formula	C29 H29 B2 Cl2 N2 P Ru S3
SMILES	[BH]12[n]3c(cccc3)S[Ru]34([H]2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)[S]1[BH]([H]4)[n]1ccccc1S3.C(Cl)Cl
Title of publication	Cooperative B–H bond activation: dual site borane activation by redox active κ2-N,S-chelated complexes
Authors of publication	Zafar, Mohammad; Ahmad, Asif; Saha, Suvam; Ramalakshmi, Rongala; Roisnel, Thierry; Ghosh, Sundargopal
Journal of publication	Chemical Science
Year of publication	2022
Journal volume	13
Journal issue	29
Pages of publication	8567 - 8575
a	9.9824 ± 0.0003 Å
b	23.4742 ± 0.0009 Å
c	13.6413 ± 0.0006 Å
α	90°
β	94.6068 ± 0.0017°
γ	90°
Cell volume	3186.2 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	8
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	0.0508
Residual factor for significantly intense reflections	0.0338
Weighted residual factors for significantly intense reflections	0.0659
Weighted residual factors for all reflections included in the refinement	0.074
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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
277091 (current)	2022-08-06	cif/ Updating files of 1567161, 1567162, 1567163, 1567164 Original log message: Adding full bibliography for 1567161--1567164.cif.	1567161.cif
276200	2022-06-24	cif/ Adding structures of 1567161, 1567162, 1567163, 1567164 via cif-deposit CGI script.	1567161.cif