Information card for entry 4505164

Structure parameters

• Common name: N,N'-bis(isonicotinoyl)(1R,2R)diaminocyclohexane
• Formula: C18 H20 N4 O2
• Calculated formula: C18 H20 N4 O2
• SMILES: N([C@H]1[C@H](NC(=O)c2ccncc2)CCCC1)C(=O)c1ccncc1
• Title of publication: Chiral Vicinal Bis(amide) Molecules: Polar/Helical Assemblies in Crystals and Second Harmonic Generation
• Authors of publication: Anthony, S. Philip; Basavaiah, K.; Radhakrishnan, T. P.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2005
• Journal volume: 5
• Journal issue: 5
• Pages of publication: 1663
• a: 5.1328 ± 0.0004 Å
• b: 17.2924 ± 0.0014 Å
• c: 18.9976 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1686.2 ± 0.2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0907
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.0788
• Weighted residual factors for all reflections included in the refinement: 0.0901
• Goodness-of-fit parameter for all reflections included in the refinement: 0.88
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No