Crystallography Open Database

Information card for entry 7051115

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Structure parameters

Formula	C14 H18 N2
Calculated formula	C14 H18 N2
SMILES	[nH]1nc(c2ccc(cc2)C)c(c1)C(C)(C)C
Title of publication	The molecular structure of 4-tert-butylpyrazoles in the solid state and in solution: an X-ray, NMR and calorimetric study of the buttressing effect of a 4-tert-butyl substituent
Authors of publication	Trofimenko, Swiatoslaw; Rheingold, Arnold L.; Liable-Sands, Louise M.; María Claramunt, Rosa; López, Concepción; Dolores Santa María, María; Elguero, Jose
Journal of publication	New Journal of Chemistry
Year of publication	2001
Journal volume	25
Journal issue	6
Pages of publication	819
a	11.7417 ± 0.0002 Å
b	15.7638 ± 0.0002 Å
c	16.3452 ± 0.0002 Å
α	61.8921 ± 0.0003°
β	88.7569 ± 0.0008°
γ	78.1825 ± 0.0009°
Cell volume	2602.21 ± 0.07 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1115
Residual factor for significantly intense reflections	0.0646
Weighted residual factors for significantly intense reflections	0.1678
Weighted residual factors for all reflections included in the refinement	0.2059
Goodness-of-fit parameter for all reflections included in the refinement	1.065
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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