Crystallography Open Database

Information card for entry 7711173

Preview

Coordinates	7711173.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H24 Cl2 N2 O2 Ru S3
Calculated formula	C17 H24 Cl2 N2 O2 Ru S3
SMILES	[Ru]123(Cl)([S]4Cc5[n]2c(ccc5)C[S]1Cc1[n]3c(C4)ccc1)[S](=O)(C)C.[Cl-].OC
Title of publication	Single and double deprotonation/dearomatization of N,S-donor pyridinophane ligand in ruthenium complexes
Authors of publication	Dinh, Minh Hoan; Gridneva, Tatiana; Karimata, Ayumu; Garcia-Roca, Alèria; Pruchyathamkorn, Jiratheep; Patil, Pradnya H.; Petrov, Andrey; Sarbajna, Abir; Lapointe, Sébastien; Khaskin, Eugene; Fayzullin, Robert R.; Khusnutdinova, Julia R.
Journal of publication	Dalton Transactions
Year of publication	2022
a	13.2578 ± 0.0002 Å
b	15.5195 ± 0.0002 Å
c	10.1768 ± 0.00016 Å
α	90°
β	93.6059 ± 0.0014°
γ	90°
Cell volume	2089.78 ± 0.05 Å³
Cell temperature	95 ± 2 K
Ambient diffraction temperature	95 ± 2 K
Number of distinct elements	7
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	0.0231
Residual factor for significantly intense reflections	0.0198
Weighted residual factors for significantly intense reflections	0.0476
Weighted residual factors for all reflections included in the refinement	0.0486
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
277695 (current)	2022-09-07	cif/ Adding structures of 7711168, 7711169, 7711170, 7711171, 7711172, 7711173, 7711174, 7711175 via cif-deposit CGI script.	7711173.cif