Crystallography Open Database

Information card for entry 4347608

Preview

Coordinates	4347608.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H23 N5 O6 Ru
Calculated formula	C26 H23 N5 O6 Ru
SMILES	[Ru]123(n4c(cccc4=O)c4n1c(=O)ccc4)([n]1c(cccc1)c1[n]2c(ccc1)c1[n]3cccc1)C#[O].O.O.O
Title of publication	Noninnocent Proton-Responsive Ligand Facilitates Reductive Deprotonation and Hinders CO2 Reduction Catalysis in [Ru(tpy)(6DHBP)(NCCH3)](2+) (6DHBP = 6,6'-(OH)2bpy).
Authors of publication	Duan, Lele; Manbeck, Gerald F.; Kowalczyk, Marta; Szalda, David J.; Muckerman, James T.; Himeda, Yuichiro; Fujita, Etsuko
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	9
Pages of publication	4582 - 4594
a	25.4619 ± 0.0008 Å
b	13.4074 ± 0.0004 Å
c	17.7238 ± 0.0006 Å
α	90°
β	124.627 ± 0.001°
γ	90°
Cell volume	4978.8 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0396
Residual factor for significantly intense reflections	0.0262
Weighted residual factors for significantly intense reflections	0.0588
Weighted residual factors for all reflections included in the refinement	0.0639
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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
232403 (current)	2019-11-23	cif/ Adding structures of 4347606, 4347607, 4347608 via cif-deposit CGI script.	4347608.cif