Crystallography Open Database

Information card for entry 1559445

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Structure parameters

Common name	1,1,2,2-Tetracyano-3,3-dimethyl-4-(2',2'-dimethylethenyl)cyclobutane
Formula	C14 H14 N4
Calculated formula	C14 H14 N4
SMILES	N#CC1(C#N)C(C#N)(C#N)C(C)(C)C1C=C(C)C
Title of publication	Structure, Conformation, and Dynamics of 1,1,2,2-Tetracyano-3,3-dimethyl-4-(2',2'-dimethylethenyl)cyclobutane as Detected by X-Ray and Multinuclear NMR Analyses
Authors of publication	Aksnes, Dagfinn W.; Brekke, Trond; Maartmann-Moe, Knut
Journal of publication	Acta Chemica Scandinavica
Year of publication	1991
Journal volume	45
Pages of publication	138 - 144
a	7.47 ± 0.002 Å
b	11.446 ± 0.002 Å
c	30.862 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	2638.8 ± 0.9 Å³
Ambient diffraction temperature	90 K
Number of distinct elements	3
Space group number	61
Hermann-Mauguin space group symbol	P c a b
Hall space group symbol	-P 2bc 2ac
Residual factor for significantly intense reflections	0.0456
Weighted residual factors for significantly intense reflections	0.0332
Goodness-of-fit parameter for all reflections included in the refinement	1.259
Diffraction radiation probe	x-ray
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1559445.cif
258680	2020-11-03	cif/ Adding structures of 1559445 via cif-deposit CGI script.	1559445.cif