Crystallography Open Database

Information card for entry 2022660

2022659 << 2022660 >> 2022661

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Structure parameters

Common name	Compound 1 (s20_07)
Chemical name	1,3,5-Trimethyl-1<i>H</i>-pyrazole
Formula	C6 H10 N2
Calculated formula	C6 H10 N2
SMILES	c1(cc(C)nn1C)C
Title of publication	Trimethylpyrazole: a simple heterocycle reflecting Kitaigorodskii's packing principle
Authors of publication	van Terwingen, Steven; Englert, Ulli
Journal of publication	Acta Crystallographica Section E Crystallographic Communications
Year of publication	2022
Journal volume	78
Journal issue	10
a	11.205 ± 0.019 Å
b	6.687 ± 0.011 Å
c	8.373 ± 0.015 Å
α	90°
β	90°
γ	90°
Cell volume	627.4 ± 1.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0907
Residual factor for significantly intense reflections	0.0467
Weighted residual factors for significantly intense reflections	0.1095
Weighted residual factors for all reflections included in the refinement	0.1192
Goodness-of-fit parameter for all reflections included in the refinement	0.873
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
277611 (current)	2022-09-03	cif/ hkl/ Adding structures of 2022660 via cif-deposit CGI script.	2022660.cif 2022660.hkl