Information card for entry 7206638

Structure parameters

• Common name: (±)-trans-1,2-Diaminocyclohexane
• Chemical name: (±)-trans-1,2-Diaminocyclohexane
• Formula: C6 H14 N2
• Calculated formula: C6 H14 N2
• SMILES: N[C@@H]1[C@H](CCCC1)N
• Title of publication: Enantiomeric crystallization of (±)-trans-1,2-diaminocyclohexane under pressure
• Authors of publication: Cai, Weizhao; Katrusiak, Andrzej
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 22
• Pages of publication: 6742
• a: 8.521 ± 0.0017 Å
• b: 5.2696 ± 0.0011 Å
• c: 7.724 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 346.83 ± 0.12 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Cell measurement pressure: 360000 kPa
• Number of distinct elements: 3
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0715
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1201
• Weighted residual factors for all reflections included in the refinement: 0.1278
• Goodness-of-fit parameter for all reflections included in the refinement: 1.155
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No