Crystallography Open Database

Information card for entry 7062765

Preview

Coordinates	7062765.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	C55H42Cl4N6O5P2RuS2
Formula	C55 H42 Cl4 N6 O5 P2 Ru S2
Calculated formula	C55 H42 Cl4 N6 O5 P2 Ru S2
SMILES	[Ru]1(Cl)([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)([N](=Nc2sc3cc(Cl)ccc3[n]12)c1sc2c(n1)ccc(Cl)c2)C#[O].Cl(=O)(=O)(=O)[O-].N#CC.N#CC
Title of publication	Ruthenium-hydride-mediated stabilisation of the azo anion radical of azobis(benzothiazole) and its reversible electron-reservoir feature
Authors of publication	Singh, Aditi; Seikh, Liton; Dey, Sanchaita; Lahiri, Goutam Kumar
Journal of publication	New Journal of Chemistry
Year of publication	2023
Journal volume	47
Journal issue	42
Pages of publication	19428 - 19438
a	12.219 ± 0.0005 Å
b	12.8734 ± 0.0005 Å
c	17.3515 ± 0.0006 Å
α	98.711 ± 0.003°
β	91.236 ± 0.003°
γ	94.357 ± 0.003°
Cell volume	2688.6 ± 0.18 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 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	0.0587
Residual factor for significantly intense reflections	0.0464
Weighted residual factors for significantly intense reflections	0.1106
Weighted residual factors for all reflections included in the refinement	0.1177
Goodness-of-fit parameter for all reflections included in the refinement	1.098
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
287377 (current)	2023-11-06	cif/ Updating files of 7062764, 7062765, 7062766 Original log message: Adding full bibliography for 7062764--7062766.cif.	7062765.cif
286568	2023-09-28	cif/ Adding structures of 7062764, 7062765, 7062766 via cif-deposit CGI script.	7062765.cif