Crystallography Open Database

Information card for entry 1511995

1511994 << 1511995 >> 1511996

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Coordinates	1511995.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	pyrazole
Chemical name	pyrazole
Formula	C3 H4 N2
Calculated formula	C3 H4 N2
Title of publication	Pressure-Controlled Neutral‒Ionic Transition and Disordering of NH···N Hydrogen Bonds in Pyrazole
Authors of publication	Sikora, Magdalena; Katrusiak, Andrzej
Journal of publication	The Journal of Physical Chemistry C
Year of publication	2013
Journal volume	117
Journal issue	20
Pages of publication	10661
a	6.8045 ± 0.0003 Å
b	12.5768 ± 0.0006 Å
c	8.2278 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	704.13 ± 0.06 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	3
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0353
Residual factor for significantly intense reflections	0.0301
Weighted residual factors for significantly intense reflections	0.073
Weighted residual factors for all reflections included in the refinement	0.0744
Goodness-of-fit parameter for all reflections included in the refinement	0.988
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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