Information card for entry 2235978

Structure parameters

• Common name: 4-[(4-Chlorophenyl)(phenyl)methyl]piperazin-1-ium picrate monohydrate
• Chemical name: 4-[(4-Chlorophenyl)(phenyl)methyl]piperazin-1-ium 2,4,6-trinitrophenolate monohydrate
• Formula: C23 H24 Cl N5 O8
• Calculated formula: C23 H24 Cl N5 O8
• SMILES: c1(ccc(cc1)C(c1ccccc1)N1CC[NH2+]CC1)Cl.c1([O-])c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O.O
• Title of publication: 4-[(4-Chlorophenyl)(phenyl)methyl]piperazin-1-ium picrate monohydrate
• Authors of publication: Song, Yanxi; Chidan Kumar, C. S.; Chandraju, S.; Naveen, S.; Li, Hongqi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 8
• Pages of publication: o2486
• a: 21.144 ± 0.002 Å
• b: 8.2997 ± 0.0008 Å
• c: 28.528 ± 0.003 Å
• α: 90°
• β: 93.029 ± 0.001°
• γ: 90°
• Cell volume: 4999.4 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0827
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.1541
• Weighted residual factors for all reflections included in the refinement: 0.1753
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes