Information card for entry 7225370

Structure parameters

• Chemical name: N-Phenyl-p-phenylenediamine+diglycolic acid
• Formula: C16 H18 N2 O5
• Calculated formula: C16 H18 N2 O5
• SMILES: c1(ccc(cc1)Nc1ccccc1)[NH3+].C(=O)(COCC(=O)[O-])O
• 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: 19.0949 ± 0.0019 Å
• b: 9.2904 ± 0.0009 Å
• c: 17.9875 ± 0.0019 Å
• α: 90°
• β: 110.543 ± 0.005°
• γ: 90°
• Cell volume: 2988.1 ± 0.5 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0984
• Residual factor for significantly intense reflections: 0.0629
• Weighted residual factors for significantly intense reflections: 0.176
• Weighted residual factors for all reflections included in the refinement: 0.2424
• Goodness-of-fit parameter for all reflections included in the refinement: 1.632
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No