Crystallography Open Database

Information card for entry 7051975

7051974 << 7051975 >> 7051976

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Coordinates	7051975.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H10 N4
Calculated formula	C12 H10 N4
Title of publication	A theoretical and experimental NMR study of the tautomerism of two phenylene-bis-C-substituted pyrazoles
Authors of publication	Sanz, Dionisia; Claramunt, Rosa M.; Alkorta, Ibon; Elguero, José; Thiel, Werner R.; Rüffer, Tobias
Journal of publication	New Journal of Chemistry
Year of publication	2008
Journal volume	32
Journal issue	12
Pages of publication	2225
a	10.4886 ± 0.0011 Å
b	12.8375 ± 0.0013 Å
c	15.7298 ± 0.0017 Å
α	90°
β	101.024 ± 0.002°
γ	90°
Cell volume	2078.9 ± 0.4 Å³
Cell temperature	183 K
Ambient diffraction temperature	183 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0602
Residual factor for significantly intense reflections	0.0423
Weighted residual factors for significantly intense reflections	0.1141
Weighted residual factors for all reflections included in the refinement	0.1195
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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