Information card for entry 7225374

Structure parameters

• Chemical name: 1,4-Diaminobenzene+trimesic acid+methanol
• Formula: C16 H18 N2 O7
• Calculated formula: C16 H18 N2 O7
• SMILES: c1(ccc(cc1)[NH3+])N.c1(cc(cc(c1)C(=O)[O-])C(=O)O)C(=O)O.CO
• Title of publication: Supramolecular hair dyes: a new application of cocrystallization
• Authors of publication: Delori, Amit; Urquhart, Andrew J.; Oswald, Iain D. H.
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 28
• Pages of publication: 5360
• a: 3.9902 ± 0.0002 Å
• b: 17.052 ± 0.0009 Å
• c: 23.5518 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1602.49 ± 0.14 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0334
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0716
• Weighted residual factors for all reflections included in the refinement: 0.0742
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No