Crystallography Open Database

Information card for entry 1548881

Preview

Coordinates	1548881.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H28 B2 Co F8 N6
Calculated formula	C20 H28 B2 Co F8 N6
SMILES	[Co]123([n]4ccccc4C[N]1(CC[N]2(Cc1[n]3cccc1)C)C)([N]#CC)[N]#CC.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
Title of publication	Intramolecular hydrogen-bonding in a cobalt aqua complex and electrochemical water oxidation activity.
Authors of publication	Khosrowabadi Kotyk, Juliet F.; Hanna, Caitlin M.; Combs, Rebecca L.; Ziller, Joseph W.; Yang, Jenny Y.
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	10
Pages of publication	2750 - 2755
a	9.8793 ± 0.0006 Å
b	14.9748 ± 0.0008 Å
c	17.3244 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	2563 ± 0.3 Å³
Cell temperature	88 ± 2 K
Ambient diffraction temperature	88 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.027
Residual factor for significantly intense reflections	0.0235
Weighted residual factors for significantly intense reflections	0.0552
Weighted residual factors for all reflections included in the refinement	0.0569
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
228637 (current)	2019-11-17	cif/ Updating files of 1548879, 1548880, 1548881, 1548882 Original log message: Adding full bibliography for 1548879--1548882.cif.	1548881.cif
206260	2018-02-07	cif/ Adding structures of 1548879, 1548880, 1548881, 1548882 via cif-deposit CGI script.	1548881.cif