Information card for entry 1550122

Structure parameters

• Common name: Naftopidil_Benzoic acid_2-Hydroxybenzoic acid_2, 4-Dihydroxybenzoic acid_2, 6-Dihydroxybenzoic acid_Salt alloy
• Formula: C62 H67.8 N4 O12.63
• Calculated formula: C62 H67.8 N4 O12.63
• SMILES: O=C([O-])c1ccccc1O.Oc1c(C(=O)[O-])c(O)ccc1.O(c1ccccc1N1CC[NH+](CC1)CC(O)COc1c2ccccc2ccc1)C.O(C)c1ccccc1N1CC[NH+](CC(O)COc2c3ccccc3ccc2)CC1
• 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: 11.237 ± 0.005 Å
• b: 17.571 ± 0.006 Å
• c: 13.374 ± 0.006 Å
• α: 90°
• β: 94.584 ± 0.016°
• γ: 90°
• Cell volume: 2632.2 ± 1.9 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: 0.0744
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.1337
• Weighted residual factors for all reflections included in the refinement: 0.153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No