Crystallography Open Database

Information card for entry 2205038

2205037 << 2205038 >> 2205039

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Structure parameters

Chemical name	4-Benzoyl-1,5-diphenyl-1H-pyrazole-3-carboxylic acid methanol solvate
Formula	C24 H20 N2 O4
Calculated formula	C24 H20 N2 O4
SMILES	O=C(c1c(nn(c1c1ccccc1)c1ccccc1)C(=O)O)c1ccccc1.OC
Title of publication	4-Benzoyl-1,5-diphenyl-1<i>H</i>-pyrazole-3-carboxylic acid methanol solvate
Authors of publication	Yıldırım, İsmail; Özdemir, Namık; Akçamur, Yunus; Dinçer, Muharrem; Andaç, Ömer
Journal of publication	Acta Crystallographica Section E
Year of publication	2005
Journal volume	61
Journal issue	2
Pages of publication	o256 - o258
a	10.8731 ± 0.0009 Å
b	18.7861 ± 0.0014 Å
c	20.5836 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	4204.5 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P c a b
Hall space group symbol	-P 2bc 2ac
Residual factor for all reflections	0.1046
Residual factor for significantly intense reflections	0.043
Weighted residual factors for significantly intense reflections	0.0738
Weighted residual factors for all reflections included in the refinement	0.0792
Goodness-of-fit parameter for all reflections included in the refinement	1
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	Yes

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