Crystallography Open Database

Information card for entry 7716828

Preview

Coordinates	7716828.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C59 H30.2 N14 Ni S4
Calculated formula	C44 H15.2 N11 Ni S4
Title of publication	Structural modification of nickel tetra(thiocyano)corroles during electrochemical water oxidation.
Authors of publication	Nayak, Panisha; Singh, Ajit Kumar; Nayak, Manisha; Kar, Subhajit; Sahu, Kasturi; Meena, Kiran; Topwal, Dinesh; Indra, Arindam; Kar, Sanjib
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2024
Journal volume	53
Journal issue	35
Pages of publication	14922 - 14932
a	13.5052 ± 0.0003 Å
b	16.0286 ± 0.0004 Å
c	25.3258 ± 0.0007 Å
α	97.682 ± 0.002°
β	102.718 ± 0.002°
γ	90.036 ± 0.002°
Cell volume	5297.2 ± 0.2 Å³
Cell temperature	100.01 ± 0.11 K
Ambient diffraction temperature	100.01 ± 0.11 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1171
Residual factor for significantly intense reflections	0.0799
Weighted residual factors for significantly intense reflections	0.1983
Weighted residual factors for all reflections included in the refinement	0.2314
Goodness-of-fit parameter for all reflections included in the refinement	1.0907
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
295272 (current)	2024-10-06	cif/ Updating files of 7716828 Original log message: Adding full bibliography for 7716828.cif.	7716828.cif
294113	2024-08-15	cif/ Adding structures of 7716828 via cif-deposit CGI script.	7716828.cif