Information card for entry 1550118

Structure parameters

• Common name: Naftopidil_2-Hydroxybenzoic acid_2, 4-Dihydroxybenzoic acid_2, 6-dihydroxybenzoic acid_Salt alloy
• Formula: C62 H68.91 N4 O13.03
• Calculated formula: C62 H68.91 N4 O13.03
• SMILES: [O-]C(=O)c1c(O)cc(O)cc1.O(C)c1ccccc1N1CC[NH+](CC1)CC(O)COc1cccc2ccccc12.[O-]C(=O)c1c(O)cccc1O.OC(C[NH+]1CCN(c2ccccc2OC)CC1)COc1cccc2c1cccc2
• Title of publication: Systematic synthesis of a 6-component organic-salt alloy of naftopidil, and pentanary, quaternary and ternary multicomponent crystals
• Authors of publication: Dandela, Rambabu; Tothadi, Srinu; Marelli, Udaya Kiran; Nangia, Ashwini
• Journal of publication: IUCrJ
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 6
• a: 11.246 ± 0.01 Å
• b: 17.607 ± 0.016 Å
• c: 13.523 ± 0.013 Å
• α: 90°
• β: 94.19 ± 0.04°
• γ: 90°
• Cell volume: 2671 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1804
• Residual factor for significantly intense reflections: 0.0967
• Weighted residual factors for significantly intense reflections: 0.1676
• Weighted residual factors for all reflections included in the refinement: 0.1976
• 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: Yes
• Has Fobs: No