Information card for entry 2011180

Structure parameters

• Chemical name: Trans-1,2-bis(2-nitroanilino)cyclohexane
• Formula: C18 H20 N4 O4
• Calculated formula: C18 H20 N4 O4
• SMILES: O=N(=O)c1c(N[C@H]2[C@H](Nc3c(N(=O)=O)cccc3)CCCC2)cccc1.O=N(=O)c1c(N[C@@H]2[C@@H](Nc3c(N(=O)=O)cccc3)CCCC2)cccc1
• Title of publication: Hydrogen-bonded molecular ladders in <i>trans</i>-1,2-bis(2-nitroanilino)cyclohexane
• Authors of publication: Ward, Mark F.; Wardell, Solange M. S. V.; Wardell, James L.; Low, John N.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 7
• Pages of publication: 865 - 867
• a: 13.114 ± 0.001 Å
• b: 12.7121 ± 0.0019 Å
• c: 20.959 ± 0.003 Å
• α: 90°
• β: 105.594 ± 0.007°
• γ: 90°
• Cell volume: 3365.4 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2831
• Residual factor for significantly intense reflections: 0.0668
• Weighted residual factors for all reflections included in the refinement: 0.1403
• Goodness-of-fit parameter for all reflections included in the refinement: 0.862
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes