Crystallography Open Database

Information card for entry 1564257

Preview

Coordinates	1564257.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30.5 H33 N6 O7 Ru
Calculated formula	C30.5 H33 N6 O7 Ru
SMILES	[Ru]123(OC(=O)c4[n]2c(c2[n]3c(C(=O)O1)ccc2)ccc4)([n]1ccc(C(=O)NCC)cc1)[n]1ccc(cc1)C(=O)NCC.CCOCC.CO
Title of publication	Hydrophobic Interactions of Ru-bda-Type Catalysts for Promoting Water Oxidation Activity
Authors of publication	Liu, Tianqi; Li, Ge; Shen, Nannan; Ahlquist, Mårten S. G.; Sun, Licheng
Journal of publication	Energy & Fuels
Year of publication	2021
a	17.6957 ± 0.0014 Å
b	14.8918 ± 0.0012 Å
c	23.1457 ± 0.0019 Å
α	90°
β	92.687 ± 0.002°
γ	90°
Cell volume	6092.7 ± 0.9 Å³
Cell temperature	277 ± 2 K
Ambient diffraction temperature	277.15 K
Number of distinct elements	5
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	0.1212
Residual factor for significantly intense reflections	0.0698
Weighted residual factors for significantly intense reflections	0.1289
Weighted residual factors for all reflections included in the refinement	0.1776
Goodness-of-fit parameter for all reflections included in the refinement	1.2543
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
275434 (current)	2022-05-16	cif/1 Fixing some Z values and formulae	1564257.cif
267788	2021-07-29	cif/ Adding structures of 1564257 via cif-deposit CGI script.	1564257.cif