Information card for entry 2200612

Structure parameters

• Chemical name: (1R,2R)-1,2-diammoniocyclohexane dichloride
• Formula: C6 H16 Cl2 N2
• Calculated formula: C6 H16 Cl2 N2
• SMILES: [C@@H]1([C@@H](CCCC1)[NH3+])[NH3+].[Cl-].[Cl-]
• Title of publication: (1<i>R</i>,2<i>R</i>)-1,2-Diammoniocyclohexane dichloride
• Authors of publication: Farrugia, Louis J.; Cross, Ronald J.; Barley, Helen R. L.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 11
• Pages of publication: o992 - o993
• a: 8.1138 ± 0.0002 Å
• b: 9.5567 ± 0.0002 Å
• c: 11.9553 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 927.03 ± 0.04 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0181
• Residual factor for significantly intense reflections: 0.0174
• Weighted residual factors for all reflections included in the refinement: 0.0465
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No