Information card for entry 1550116

Structure parameters

• Common name: Naftopidil_Benzoic acid_2, 3-Dihydroxybenzoic acid_2, 6-Dihydroxybenzoic acid_Salt alloy
• Formula: C31 H34 N2 O6.4
• Calculated formula: C31 H34 N2 O6.4
• SMILES: Oc1c(O)ccc(O)c1C(=O)[O-].O(C)c1ccccc1N1CC[NH+](CC1)CC(O)COc1cccc2ccccc12
• 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: 11.41 ± 0.004 Å
• b: 17.772 ± 0.006 Å
• c: 13.55 ± 0.005 Å
• α: 90°
• β: 95.891 ± 0.019°
• γ: 90°
• Cell volume: 2733.1 ± 1.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.093
• Residual factor for significantly intense reflections: 0.0753
• Weighted residual factors for significantly intense reflections: 0.1535
• Weighted residual factors for all reflections included in the refinement: 0.1627
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No