Information card for entry 2102697

Structure parameters

• Chemical name: 1,4-phenylenediamine.1,8-octanediol (1/1)
• Formula: C14 H26 N2 O2
• Calculated formula: C14 H26 N2 O2
• SMILES: Nc1ccc(cc1)N.OCCCCCCCCO
• 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: 36.19 ± 0.006 Å
• b: 5.1258 ± 0.0008 Å
• c: 8.2222 ± 0.0013 Å
• α: 90°
• β: 101.773 ± 0.005°
• γ: 90°
• Cell volume: 1493.2 ± 0.4 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.0538
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for all reflections: 0.0967
• Weighted residual factors for significantly intense reflections: 0.094
• Weighted residual factors for all reflections included in the refinement: 0.094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0326
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes