Crystallography Open Database

Information card for entry 1542357

Preview

Coordinates	1542357.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H49 Co F12 N6 O3 P2
Calculated formula	C30 H49 Co F12 N6 O3 P2
SMILES	[Co]123([N](O)=C(C(=[N]2CCC[N]1=C(C(=N3=O)C)C)C)C)([n]1ccc(cc1)C(C)(C)C)[n]1ccc(cc1)C(C)(C)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].OC
Title of publication	Evaluation of the coordination preferences and catalytic pathways of heteroaxial cobalt oximes towards hydrogen generation
Authors of publication	Basu, Debashis; Mazumder, Shivnath; Niklas, Jens; Baydoun, Habib; Wanniarachchi, Dakshika; Shi, Xuetao; Staples, Richard J.; Poluektov, Oleg; Schlegel, H. Bernhard; Verani, Cláudio N.
Journal of publication	Chem. Sci.
Year of publication	2016
Journal volume	7
Journal issue	5
Pages of publication	3264
a	12.5242 ± 0.0014 Å
b	16.7919 ± 0.0019 Å
c	18.462 ± 0.002 Å
α	90°
β	91.466 ± 0.001°
γ	90°
Cell volume	3881.4 ± 0.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173.15 K
Number of distinct elements	7
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	0.0827
Residual factor for significantly intense reflections	0.0579
Weighted residual factors for significantly intense reflections	0.1515
Weighted residual factors for all reflections included in the refinement	0.1704
Goodness-of-fit parameter for all reflections included in the refinement	1.054
Diffraction radiation probe	x-ray
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
182622 (current)	2016-05-06	cif/ Updating files of 1542354, 1542355, 1542356, 1542357 Original log message: Adding full bibliography for 1542354--1542357.cif.	1542357.cif
175441	2016-02-03	cif/ Adding structures of 1542354, 1542355, 1542356, 1542357 via cif-deposit CGI script.	1542357.cif