Information card for entry 2002919

Structure parameters

• Common name: p-phenylenediamine.2 phenol
• Chemical name: (1,4-diaminobenzene).2(hydroxybenzene)
• Formula: C18 H20 N2 O2
• Calculated formula: C18 H20 N2 O2
• SMILES: Oc1ccccc1.Oc1ccccc1.Nc1ccc(cc1)N
• Title of publication: Supramolecular Alcohol‒Amine Crystals and Their Hydrogen-Bond Patterns
• Authors of publication: Loehlin, J. H.; Franz, K. J.; Gist, L.; Moore, R. H.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 5
• Pages of publication: 695 - 704
• a: 18.281 ± 0.0018 Å
• b: 5.379 ± 0.0005 Å
• c: 8.155 ± 0.0008 Å
• α: 90°
• β: 91.25 ± 0.009°
• γ: 90°
• Cell volume: 801.72 ± 0.13 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 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: 0.132
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for all reflections: 0.138
• Weighted residual factors for significantly intense reflections: 0.091
• Goodness-of-fit parameter for all reflections: 1.059
• Goodness-of-fit parameter for significantly intense reflections: 1.118
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No