Information card for entry 7207565

Structure parameters

• Formula: C23 H31 Cl F N3
• Calculated formula: C23 H31 Cl F N3
• SMILES: c1(cc(c2c(CCCCCC2)n1)c1ccc(cc1)F)N1CC[NH+](CC1)CC.[Cl-]
• Title of publication: Blonanserin HCl salt and its monohydrate
• Authors of publication: Maddileti, D.; Thakuria, Ranjit; Cherukuvada, Suryanarayan; Nangia, Ashwini
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 7
• Pages of publication: 2367
• a: 7.485 ± 0.01 Å
• b: 8.578 ± 0.009 Å
• c: 16.794 ± 0.018 Å
• α: 82.718 ± 0.017°
• β: 85.478 ± 0.017°
• γ: 84.883 ± 0.011°
• Cell volume: 1063 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1063
• Residual factor for significantly intense reflections: 0.0741
• Weighted residual factors for significantly intense reflections: 0.1953
• Weighted residual factors for all reflections included in the refinement: 0.242
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No