Information card for entry 2014389

Structure parameters

• Chemical name: 5-Chloro-3-methyl-4-[3-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-1-phenyl- 1H-pyrazole
• Formula: C19 H16 Cl N5 O2
• Calculated formula: C19 H16 Cl N5 O2
• SMILES: Clc1n(nc(c1C1NN=C(C1)c1ccc(N(=O)=O)cc1)C)c1ccccc1
• Title of publication: 5-Chloro-3-methyl-4-[3-(4-nitrophenyl)-4,5-dihydro-1<i>H</i>-pyrazol-5-yl]-1-phenyl-1<i>H</i>-pyrazole: a chain of fused hydrogen-bonded rings
• Authors of publication: Insuasty, Braulio; Torres, Harlen; Cobo, Justo; Low, John N.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 1
• Pages of publication: o30 - o32
• a: 5.5055 ± 0.0002 Å
• b: 11.8317 ± 0.0003 Å
• c: 13.5668 ± 0.0004 Å
• α: 83.321 ± 0.0017°
• β: 78.956 ± 0.0017°
• γ: 86.396 ± 0.0018°
• Cell volume: 860.73 ± 0.05 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0589
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0925
• Weighted residual factors for all reflections included in the refinement: 0.1022
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes