Information card for entry 1550102

Structure parameters

• Common name: Naftopidil_2, 4-Dihydroxybenzoic acid_Salt
• Formula: C31 H34 N2 O7
• Calculated formula: C31 H34 N2 O7
• SMILES: O(c1c2ccccc2ccc1)CC(O)C[NH+]1CCN(c2c(OC)cccc2)CC1.[O-]C(=O)c1ccc(O)cc1O
• 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: 10.843 ± 0.004 Å
• b: 17.862 ± 0.006 Å
• c: 13.913 ± 0.006 Å
• α: 90°
• β: 91.715 ± 0.012°
• γ: 90°
• Cell volume: 2693.4 ± 1.8 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: 0.0732
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1283
• Weighted residual factors for all reflections included in the refinement: 0.1417
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No