Information card for entry 1550106

Structure parameters

• Common name: Naftopidil_Benzoic acid_2, 6-Dihydroxybenzoic acid_Salt alloy
• Formula: C62 H67.84 N4 O11.72
• Calculated formula: C62 H67.84 N4 O11.72
• SMILES: O=C([O-])c1ccccc1.Oc1c(c(O)ccc1)C(=O)[O-].O(CC(O)C[NH+]1CCN(CC1)c1c(OC)cccc1)c1c2ccccc2ccc1.OC(COc1c2ccccc2ccc1)C[NH+]1CCN(c2ccccc2OC)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: 11.346 ± 0.002 Å
• b: 17.508 ± 0.004 Å
• c: 13.4 ± 0.003 Å
• α: 90°
• β: 98.15 ± 0.03°
• γ: 90°
• Cell volume: 2635 ± 1 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: 0.126
• Residual factor for significantly intense reflections: 0.0832
• Weighted residual factors for significantly intense reflections: 0.1481
• Weighted residual factors for all reflections included in the refinement: 0.1634
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No