Information card for entry 2237054

Structure parameters

• Chemical name: (1<i>R</i>*,2<i>S</i>*)-<i>N</i>,<i>N</i>'-Bis[(<i>E</i>)-1<i>H</i>-pyrrol-2- ylmethylidene]cyclohexane-1,2-diamine monohydrate
• Formula: C16 H22 N4 O
• Calculated formula: C16 H22 N4 O
• SMILES: c1ccc(/C=N/[C@@H]2CCCC[C@@H]2/N=C/c2ccc[nH]2)[nH]1.O
• Title of publication: (1<i>R*</i>,2<i>S</i>*)-<i>N</i>,<i>N</i>'-Bis[(<i>E</i>)-1<i>H</i>-pyrrol-2-ylmethylidene]cyclohexane-1,2-diamine monohydrate
• Authors of publication: Akerman, Kate J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 12
• Pages of publication: o3354 - o3355
• a: 9.7207 ± 0.0007 Å
• b: 18.4183 ± 0.0013 Å
• c: 18.246 ± 0.0012 Å
• α: 90°
• β: 92.721 ± 0.007°
• γ: 90°
• Cell volume: 3263.1 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1001
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1167
• Weighted residual factors for all reflections included in the refinement: 0.1308
• Goodness-of-fit parameter for all reflections included in the refinement: 0.845
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No