Information card for entry 2202626

Structure parameters

• Chemical name: N,N'-bis(2-hydroxycyclohexyl)-trans-cyclohexane-1,2-diamine
• Formula: C18 H34 N2 O2
• Calculated formula: C18 H34 N2 O2
• SMILES: O[C@H]1CCCC[C@@H]1N[C@@H]1CCCC[C@H]1N[C@H]1CCCC[C@@H]1O.O[C@@H]1CCCC[C@H]1N[C@H]1CCCC[C@@H]1N[C@@H]1CCCC[C@H]1O
• Title of publication: <i>N,N</i>'-Bis(2-hydroxycyclohexyl)-<i>trans</i>-cyclohexane-1,2-diamine: a structure reanalysed at low temperature
• Authors of publication: de Sousa, Alvaro S.; Fernandes, Manuel A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 12
• Pages of publication: o1872 - o1874
• a: 11.8682 ± 0.0017 Å
• b: 17.512 ± 0.003 Å
• c: 10.279 ± 0.0015 Å
• α: 90°
• β: 123.074 ± 0.002°
• γ: 90°
• Cell volume: 1790.2 ± 0.5 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 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: 0.0539
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1233
• Weighted residual factors for all reflections included in the refinement: 0.1311
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes