Information card for entry 4304511

Structure parameters

• Chemical name: trans-1,2-diaminocylohexane monoimine
• Formula: C14 H18 N2 O3
• Calculated formula: C14 H18 N2 O3
• SMILES: Oc1c(cccc1/C=N/[C@H]1[C@H]([NH3+])CCCC1)C(=O)[O-]
• Title of publication: Double-Stranded Monohelical Complexes from an Unsymmetrical Chiral Schiff-Base Ligand
• Authors of publication: Azadeh Lalehzari; John Desper; Christopher J. Levy
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 1120 - 1126
• a: 6.1675 ± 0.0008 Å
• b: 11.9167 ± 0.0015 Å
• c: 18.033 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1325.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0567
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1163
• Weighted residual factors for all reflections included in the refinement: 0.1214
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No