Information card for entry 2015075

Structure parameters

• Chemical name: (1RS,2RS)-N,N'-Bis(4-nitrophenylmethylene)cyclohexane-1,2-diamine
• Formula: C20 H20 N4 O4
• Calculated formula: C20 H20 N4 O4
• SMILES: [C@@H]1([C@@H](CCCC1)/N=C/c1ccc(cc1)N(=O)=O)/N=C/c1ccc(cc1)N(=O)=O.[C@H]1([C@H](CCCC1)/N=C/c1ccc(cc1)N(=O)=O)/N=C/c1ccc(cc1)N(=O)=O
• Title of publication: (1<i>RS</i>,2<i>RS</i>)-<i>N</i>,<i>N</i>'-Bis(4-nitrophenylmethylene)cyclohexane-1,2-diamine: complex sheets built from C—H···O and C—H···π(arene) hydrogen bonds
• Authors of publication: Glidewell, Christopher; Low, John N.; Skakle, Janet M. S.; Wardell, James L.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 9
• Pages of publication: o551 - o554
• a: 22.4197 ± 0.0005 Å
• b: 8.9687 ± 0.0002 Å
• c: 21.2076 ± 0.0004 Å
• α: 90°
• β: 117.718 ± 0.0011°
• γ: 90°
• Cell volume: 3774.99 ± 0.14 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0748
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1159
• Weighted residual factors for all reflections included in the refinement: 0.1289
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes