Crystallography Open Database

Information card for entry 4515825

Preview

Structure parameters

Formula	C31 H24 N6 O4 Ru
Calculated formula	C31 H24 N6 O4 Ru
SMILES	[Ru]12([n]3c(C(=O)O2)cccc3c2n1c(cc2)c1nc(ccc1)C(=O)O)([n]1ccccc1)([n]1ccccc1)[n]1ccccc1
Title of publication	The Role of Seven-Coordination in Ru-Catalyzed Water Oxidation
Authors of publication	Matheu, Roc; Ertem, Mehmed Z.; Pipelier, Muriel; Lebreton, Jacques; Dubreuil, Didier; Benet-Buchholz, Jordi; Sala, Xavier; Tessier, Arnaud; Llobet, Antoni
Journal of publication	ACS Catalysis
Year of publication	2018
Journal volume	8
Journal issue	3
Pages of publication	2039
a	17.4154 ± 0.0014 Å
b	17.0027 ± 0.0015 Å
c	9.3236 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	2760.8 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0344
Residual factor for significantly intense reflections	0.0266
Weighted residual factors for significantly intense reflections	0.058
Weighted residual factors for all reflections included in the refinement	0.0607
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4515825.cif
225927	2019-11-10	cif/ Adding structures of 4515825, 4515826, 4515827 via cif-deposit CGI script.	4515825.cif