Information card for entry 2002920

Structure parameters

• Common name: p-phenylenediamine.2 p-phenylphenol
• Chemical name: 1,4-diaminobenzene.2 4-phenylphenol
• Formula: C30 H28 N2 O2
• Calculated formula: C30 H28 N2 O2
• SMILES: Nc1ccc(cc1)N.Oc1ccc(cc1)c1ccccc1.Oc1ccc(cc1)c1ccccc1
• 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: 26.629 ± 0.005 Å
• b: 5.426 ± 0.001 Å
• c: 8.095 ± 0.002 Å
• α: 90°
• β: 95.15 ± 0.02°
• γ: 90°
• Cell volume: 1164.9 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0758
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for all reflections: 0.1382
• Weighted residual factors for significantly intense reflections: 0.1197
• Goodness-of-fit parameter for all reflections: 1.03
• Goodness-of-fit parameter for significantly intense reflections: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No