Information card for entry 1542542

Structure parameters

• Chemical name: 4,4'-(1,2-Diazaniumylethane-1,2-diyl)dibenzoate trihydrate
• Formula: C16 H22 N2 O7
• Calculated formula: C16 H22 N2 O7
• SMILES: c1(C(=O)[O-])ccc(cc1)[C@@H]([C@H](c1ccc(cc1)C(=O)[O-])[NH3+])[NH3+].O.O.O
• Title of publication: 4,4'-(1,2-Diazaniumylethane-1,2-diyl)dibenzoate trihydrate
• Authors of publication: Numata, Takashi; Ikenomoto, Shun; Akitsu, Takashiro
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 2
• Pages of publication: x160252
• a: 6.778 ± 0.003 Å
• b: 6.953 ± 0.003 Å
• c: 9.458 ± 0.004 Å
• α: 109.182 ± 0.006°
• β: 93.369 ± 0.006°
• γ: 98.437 ± 0.006°
• Cell volume: 413.7 ± 0.3 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0394
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.1009
• Weighted residual factors for all reflections included in the refinement: 0.1025
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes