Information card for entry 2002922

Structure parameters

• Common name: p-phenylenediamine.1,6-hexanediol
• Chemical name: (1,4-diaminobenzene).(1,6-dihydroxyhexane)
• Formula: C12 H22 N2 O2
• Calculated formula: C12 H22 N2 O2
• SMILES: Nc1ccc(cc1)N.OCCCCCCO
• 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: 31.2595 ± 0.0011 Å
• b: 5.1534 ± 0.0002 Å
• c: 8.2639 ± 0.0005 Å
• α: 90°
• β: 104.189 ± 0.004°
• γ: 90°
• Cell volume: 1290.64 ± 0.11 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.06
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for all reflections: 0.089
• Weighted residual factors for significantly intense reflections: 0.072
• Goodness-of-fit parameter for all reflections: 0.845
• Goodness-of-fit parameter for significantly intense reflections: 0.778
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No