Crystallography Open Database

Information card for entry 7708578

Preview

Coordinates	7708578.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H34 Cl4 N6 O4 Ru
Calculated formula	C48 H34 Cl4 N6 O4 Ru
SMILES	[Ru]123(OC(=O)c4[n]3c(c3[n]2c(ccc3)C(=O)O1)ccc4)([n]1ccc(n2c3c(c4c2cccc4)cccc3)cc1)[n]1ccc(n2c3ccccc3c3c2cccc3)cc1.ClCCl.ClCCl
Title of publication	Carbazole modification of Ruthenium Bipyridine–dicarboxylate Oxygen Evolution Molecular Catalyst
Authors of publication	Otsuka, Hiroki; Kobayashi, Atsushi; Yoshida, Masaki; Kato, Masako
Journal of publication	Dalton Transactions
Year of publication	2021
a	8.0823 ± 0.0001 Å
b	25.8123 ± 0.0005 Å
c	20.3078 ± 0.0003 Å
α	90°
β	93.895 ± 0.001°
γ	90°
Cell volume	4226.88 ± 0.12 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	6
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	0.0754
Residual factor for significantly intense reflections	0.0648
Weighted residual factors for significantly intense reflections	0.1679
Weighted residual factors for all reflections included in the refinement	0.1747
Goodness-of-fit parameter for all reflections included in the refinement	1.1
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
269982 (current)	2021-10-17	cif/ Adding structures of 7708578 via cif-deposit CGI script.	7708578.cif