Information card for entry 2311379

Structure parameters

• Chemical name: 5-Chloro-<i>N</i>^1^-(5-phenyl-1<i>H</i>-pyrazol-3-yl)benzene-1,2-diamine
• Formula: C15 H13 Cl N4
• Calculated formula: C15 H13 Cl N4
• SMILES: Clc1ccc(N)c(Nc2n[nH]c(c2)c2ccccc2)c1
• Title of publication: Crystal structure of 5-chloro-<i>N</i>¹-(5-phenyl-1<i>H</i>-pyrazol-3-yl)benzene-1,2-di-amine.
• Authors of publication: Yartsev, Yegor; Palchikov, Vitaliy; Gaponov, Alexandr; Shishkina, Svitlana
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2017
• Journal volume: 73
• Journal issue: Pt 6
• Pages of publication: 876 - 879
• a: 10.0709 ± 0.0017 Å
• b: 20.322 ± 0.006 Å
• c: 13.886 ± 0.004 Å
• α: 90°
• β: 102.776 ± 0.018°
• γ: 90°
• Cell volume: 2771.6 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0635
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0947
• Weighted residual factors for all reflections included in the refinement: 0.1023
• Goodness-of-fit parameter for all reflections included in the refinement: 0.937
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No