Crystallography Open Database

Information card for entry 1548897

Preview

Coordinates	1548897.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H23 Cl Co F6 N4 O6 S2
Calculated formula	C16 H23 Cl Co F6 N4 O6 S2
SMILES	[Co]123(OS(=O)(=O)C(F)(F)F)([n]4ccc(Cl)cc4C[N]41CC[N]2(C)CC[N]3(C)CC4)OS(=O)(=O)C(F)(F)F
Title of publication	Understanding light-driven H<sub>2</sub> evolution through the electronic tuning of aminopyridine cobalt complexes.
Authors of publication	Call, Arnau; Franco, Federico; Kandoth, Noufal; Fernández, Sergio; González-Béjar, María; Pérez-Prieto, Julia; Luis, Josep M.; Lloret-Fillol, Julio
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	9
Pages of publication	2609 - 2619
a	8.8511 ± 0.0007 Å
b	24.5258 ± 0.0019 Å
c	11.1501 ± 0.0009 Å
α	90°
β	97.066 ± 0.001°
γ	90°
Cell volume	2402.1 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
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	0.0538
Residual factor for significantly intense reflections	0.0426
Weighted residual factors for significantly intense reflections	0.1065
Weighted residual factors for all reflections included in the refinement	0.1133
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
228801 (current)	2019-11-17	cif/ Updating files of 1548897, 1548898, 1548899, 1548900, 1548901, 1548902 Original log message: Adding full bibliography for 1548897--1548902.cif.	1548897.cif
206348	2018-02-10	cif/ Adding structures of 1548897, 1548898, 1548899, 1548900, 1548901, 1548902 via cif-deposit CGI script.	1548897.cif