Crystallography Open Database

Information card for entry 2202037

2202036 << 2202037 >> 2202038

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Structure parameters

Formula	C9 H8 N2
Calculated formula	C9 H8 N2
SMILES	n1[nH]c(cc1)c1ccccc1
Title of publication	A new polymorph of 3-phenylpyrazole
Authors of publication	Haghiri, Alilreza; Lerner, Hans-Wolfram; Bolte, Michael
Journal of publication	Acta Crystallographica Section E
Year of publication	2003
Journal volume	59
Journal issue	6
Pages of publication	o873 - o874
a	9.5745 ± 0.0013 Å
b	10.3359 ± 0.0012 Å
c	17.132 ± 0.002 Å
α	85.693 ± 0.01°
β	75.609 ± 0.01°
γ	72.102 ± 0.01°
Cell volume	1562.7 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0883
Residual factor for significantly intense reflections	0.0434
Weighted residual factors for significantly intense reflections	0.082
Weighted residual factors for all reflections included in the refinement	0.092
Goodness-of-fit parameter for all reflections included in the refinement	0.878
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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