Information card for entry 2228025

Structure parameters

• Chemical name: Ethylenediammonium bis(3,4-dihydroxybenzoate) monohydrate
• Formula: C16 H22 N2 O9
• Calculated formula: C16 H22 N2 O9
• SMILES: c1cc(c(cc1C(=O)[O-])O)O.c1c(O)c(O)ccc1C(=O)[O-].[NH3+]CC[NH3+].O
• Title of publication: Ethylenediammonium bis(3,4-dihydroxybenzoate) monohydrate
• Authors of publication: Zhu, Li-Cai
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 11
• Pages of publication: o2893
• a: 6.8489 ± 0.0008 Å
• b: 10.7999 ± 0.0012 Å
• c: 12.0137 ± 0.0013 Å
• α: 75.866 ± 0.001°
• β: 81.387 ± 0.002°
• γ: 83.599 ± 0.001°
• Cell volume: 849.4 ± 0.17 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0671
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.0984
• Weighted residual factors for all reflections included in the refinement: 0.1124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes