Crystallography Open Database

Information card for entry 1512004

1512003 << 1512004 >> 1512005

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Coordinates	1512004.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	6.903 ± 0.0004 Å
b	12.6968 ± 0.0006 Å
c	8.2321 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	721.51 ± 0.06 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 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	0.0419
Residual factor for significantly intense reflections	0.0331
Weighted residual factors for significantly intense reflections	0.0717
Weighted residual factors for all reflections included in the refinement	0.0737
Goodness-of-fit parameter for all reflections included in the refinement	0.939
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.	1512004.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.	1512004.cif