Information card for entry 2102699

Structure parameters

• Chemical name: 1,4-phenylenediamine.1,12-dodecanediol (1/1)
• Formula: C18 H34 N2 O2
• Calculated formula: C18 H34 N2 O2
• SMILES: Nc1ccc(cc1)N.OCCCCCCCCCCCCO
• Title of publication: Analysis of structures with saturated hydrogen bonding
• Authors of publication: Loehlin, James H.; Okasako, Elizabeth L. N.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 1
• Pages of publication: 132 - 141
• a: 22.2081 ± 0.0014 Å
• b: 5.1843 ± 0.0009 Å
• c: 8.217 ± 0.004 Å
• α: 90°
• β: 96.818 ± 0.003°
• γ: 90°
• Cell volume: 939.4 ± 0.5 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.0792
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for all reflections: 0.0997
• Weighted residual factors for significantly intense reflections: 0.0895
• Weighted residual factors for all reflections included in the refinement: 0.0895
• Goodness-of-fit parameter for all reflections included in the refinement: 0.96
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes