Crystallography Open Database

Information card for entry 1543169

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Structure parameters

Chemical name	3,5-Di-<i>tert</i>-butyl-1<i>H</i>-pyrazole-4-carbonitrile
Formula	C12 H19 N3
Calculated formula	C12 H19 N3
SMILES	N#Cc1c([nH]nc1C(C)(C)C)C(C)(C)C
Title of publication	3,5-Di-<i>tert</i>-butyl-1<i>H</i>-pyrazole-4-carbonitrile
Authors of publication	Zhao, Ningfeng; Akwataghibe, Kelechi; Pompilius, Arielle; Shelly, Everett
Journal of publication	IUCrData
Year of publication	2016
Journal volume	1
Journal issue	4
Pages of publication	x160673
a	10.5993 ± 0.0003 Å
b	9.7641 ± 0.0003 Å
c	12.4435 ± 0.0004 Å
α	90°
β	109.065 ± 0.001°
γ	90°
Cell volume	1217.17 ± 0.06 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	3
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	0.0386
Residual factor for significantly intense reflections	0.0366
Weighted residual factors for significantly intense reflections	0.0942
Weighted residual factors for all reflections included in the refinement	0.0958
Goodness-of-fit parameter for all reflections included in the refinement	1.054
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	Yes

Version history

Revision	Date	Message	Files
182309 (current)	2016-04-28	cif/ hkl/ Adding structures of 1543169 via cif-deposit CGI script.	1543169.cif 1543169.hkl