Crystallography Open Database

Information card for entry 7240393

Preview

Coordinates	7240393.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	[Ni(phpyNO)2(NCS)2]
Formula	C32 H34 N6 Ni O2 S2
Calculated formula	C32 H34 N6 Ni O2 S2
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	17.0732 ± 0.0019 Å
b	19.194 ± 0.003 Å
c	20.667 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	6772.6 ± 1.6 Å³
Cell temperature	400 K
Ambient diffraction temperature	400 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1954
Residual factor for significantly intense reflections	0.0698
Weighted residual factors for significantly intense reflections	0.1227
Weighted residual factors for all reflections included in the refinement	0.1563
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	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
257987 (current)	2020-10-06	cif/ Updating files of 7240392, 7240393 Original log message: Adding full bibliography for 7240392--7240393.cif.	7240393.cif
251124	2020-04-24	cif/ Adding structures of 7240392, 7240393 via cif-deposit CGI script.	7240393.cif