Crystallography Open Database

Information card for entry 1511987

1511986 << 1511987 >> 1511988

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Coordinates	1511987.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	pyrazole
Chemical name	pyrazole
Formula	C3 H4 N2
Calculated formula	C3 H4 N2
SMILES	c1n[nH]cc1
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	6.6851 ± 0.001 Å
b	12.492 ± 0.002 Å
c	8.146 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	680.3 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Ambient diffracton pressure	550000 kPa
Number of distinct elements	3
Space group number	60
Hermann-Mauguin space group symbol	P n a b
Hall space group symbol	-P 2bc 2n
Residual factor for all reflections	0.0721
Residual factor for significantly intense reflections	0.0624
Weighted residual factors for significantly intense reflections	0.1407
Weighted residual factors for all reflections included in the refinement	0.1452
Goodness-of-fit parameter for all reflections included in the refinement	1.226
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1511987.cif
87165	2013-07-14	cif/ Adding structures of 1511983, 1511984, 1511985, 1511986, 1511987, 1511988, 1511989, 1511990, 1511991, 1511992, 1511993, 1511994, 1511995, 1511996, 1511997, 1511998, 1511999, 1512000, 1512001, 1512002, 1512003, 1512004, 1512005, 1512006, 1512007, 1512008, 1512009, 1512010, 1512011, 1512012, 1512013, 1512014, 1512015 via cif-deposit CGI script.	1511987.cif