Information card for entry 2011026

Structure parameters

• Chemical name: propane-1,3-diammonium bis[(E)-3-(3-nitrophenyl)propenoate]
• Formula: C21 H24 N4 O8
• Calculated formula: C21 H24 N4 O8
• SMILES: [O-]C(=O)/C=C/c1cc(N(=O)=O)ccc1.O=C([O-])/C=C/c1cc(N(=O)=O)ccc1.[NH3+]CCC[NH3+]
• Title of publication: 1,3-Propanediammonium bis(3'-nitro-<i>trans</i>-cinnamate) and <i>trans</i>-1,2-cyclohexanediammonium bis(3'-nitro-<i>trans</i>-cinnamate)
• Authors of publication: Hosomi, Hiroyuki; Ohba, Shigeru; Ito, Yoshikatsu
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 6
• Pages of publication: e260 - e261
• a: 7.136 ± 0.003 Å
• b: 23.71 ± 0.003 Å
• c: 25.964 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4393 ± 2 ų
• Cell temperature: 298 ± 1 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for all reflections included in the refinement: 0.167
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes