Information card for entry 7225373

Structure parameters

• Chemical name: 1,4-Diaminobenzene+sebacic acid
• Formula: C22 H34 N4 O4
• Calculated formula: C22 H34 N4 O4
• SMILES: C(=O)(CCCCCCCCC(=O)[O-])[O-].c1(ccc(cc1)[NH3+])N.c1(ccc([NH3+])cc1)N
• 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: 9.1366 ± 0.0007 Å
• b: 6.2639 ± 0.0006 Å
• c: 20.6631 ± 0.0016 Å
• α: 90°
• β: 94.489 ± 0.005°
• γ: 90°
• Cell volume: 1178.94 ± 0.17 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0796
• Residual factor for significantly intense reflections: 0.0722
• Weighted residual factors for significantly intense reflections: 0.1854
• Weighted residual factors for all reflections included in the refinement: 0.1891
• Goodness-of-fit parameter for all reflections included in the refinement: 1.213
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No