Crystallography Open Database

Information card for entry 7228526

Preview

Coordinates	7228526.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	4-(3-cyano-5-tertbutyl-phenyl)-3H-1,2,3,5-diselenadiazol-3-yl
Formula	C12 H12 N3 Se2
Calculated formula	C12 H12 N3 Se2
Title of publication	High Z’ structures of 1,2,3,5-dithiadiazolyls and of 1,2,3,5-diselenadiazolyls containing the first structurally characterized monomeric diselenadiazolyls
Authors of publication	Boeré, René; Hill, Nathan D. D.
Journal of publication	CrystEngComm
Year of publication	2017
a	9.379 ± 0.003 Å
b	10.667 ± 0.004 Å
c	20.458 ± 0.007 Å
α	80.562 ± 0.004°
β	84.783 ± 0.004°
γ	81.218 ± 0.004°
Cell volume	1990.8 ± 1.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Ambient diffracton pressure	101 kPa
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1016
Residual factor for significantly intense reflections	0.0532
Weighted residual factors for significantly intense reflections	0.1022
Weighted residual factors for all reflections included in the refinement	0.117
Goodness-of-fit parameter for all reflections included in the refinement	0.918
Diffraction radiation probe	x-ray
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
198021 (current)	2017-06-21	cif/ Adding structures of 7228524, 7228525, 7228526, 7228527 via cif-deposit CGI script.	7228526.cif