Crystallography Open Database

Information card for entry 7711170

Preview

Coordinates	7711170.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H32 Cl3 N2 O P Ru S2
Calculated formula	C34 H32 Cl3 N2 O P Ru S2
SMILES	[RuH]12([S]3Cc4[n]1c(ccc4)CSCc1[n]2c(C3)ccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)C#[O].[Cl-].ClCCl
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	9.26627 ± 0.00012 Å
b	10.6232 ± 0.0002 Å
c	17.6628 ± 0.0003 Å
α	73.7661 ± 0.0017°
β	81.0311 ± 0.0014°
γ	88.0351 ± 0.0013°
Cell volume	1648.87 ± 0.05 Å³
Cell temperature	95 ± 2 K
Ambient diffraction temperature	95 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.078
Residual factor for significantly intense reflections	0.076
Weighted residual factors for significantly intense reflections	0.2167
Weighted residual factors for all reflections included in the refinement	0.2211
Goodness-of-fit parameter for all reflections included in the refinement	1.079
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
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.	7711170.cif