Crystallography Open Database

Information card for entry 7240392

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Structure parameters

Chemical name	[Ni(phpyNO)2(NCS)2]
Formula	C32 H34 N6 Ni O2 S2
Calculated formula	C32 H34 N6 Ni O2 S2
SMILES	[Ni]12([O]=[N](c3[n]1cc(cc3)c1ccccc1)C(C)(C)C)([O]=[N](c1[n]2cc(cc1)c1ccccc1)C(C)(C)C)(N=C=S)N=C=S
Title of publication	An indication of spin-transition accompanied by an order-disorder structural transformation in [Ni(phpyNO)2(NCS)2] (phpyNO = tert-butyl 5-phenyl-2-pyridyl nitroxide)
Authors of publication	Kyoden, Yukiya; Ishida, Takayuki
Journal of publication	RSC Advances
Year of publication	2020
Journal volume	10
Journal issue	27
Pages of publication	16009 - 16015
a	19.99 ± 0.004 Å
b	16.865 ± 0.003 Å
c	18.965 ± 0.003 Å
α	90°
β	90.338 ± 0.01°
γ	90°
Cell volume	6394 ± 2 Å³
Cell temperature	140 K
Ambient diffraction temperature	140 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.2057
Residual factor for significantly intense reflections	0.0997
Weighted residual factors for significantly intense reflections	0.1914
Weighted residual factors for all reflections included in the refinement	0.2298
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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
301870 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure.	7240392.cif
257987	2020-10-06	cif/ Updating files of 7240392, 7240393 Original log message: Adding full bibliography for 7240392--7240393.cif.	7240392.cif
251124	2020-04-24	cif/ Adding structures of 7240392, 7240393 via cif-deposit CGI script.	7240392.cif