Information card for entry 1550103

Structure parameters

• Common name: Naftopidil_2, 6-Dihydroxybenzoic acid_Salt
• Formula: C31 H34 N2 O7
• Calculated formula: C31 H33.5 N2 O7
• SMILES: [NH+]1(CCN(c2c(OC)cccc2)CC1)CC(O)COc1c2ccccc2ccc1.c1(C(=O)[O-])c(O)cccc1O
• 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: 11.4733 ± 0.0003 Å
• b: 17.6286 ± 0.0005 Å
• c: 13.653 ± 0.0004 Å
• α: 90°
• β: 93.29 ± 0.002°
• γ: 90°
• Cell volume: 2756.88 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0791
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.154
• Weighted residual factors for all reflections included in the refinement: 0.1696
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No