Information card for entry 2232235

Structure parameters

• Chemical name: <i>N</i>,<i>N</i>-Dimethylethane-1,2-diaminium bis(3-hydroxybenzoate)
• Formula: C18 H24 N2 O6
• Calculated formula: C18 H24 N2 O6
• SMILES: Oc1cc(C(=O)[O-])ccc1.[NH3+]CC[NH+](C)C.[O-]C(=O)c1cccc(O)c1
• Title of publication: <i>N</i>,<i>N</i>-Dimethylethane-1,2-diaminium bis(3-hydroxybenzoate)
• Authors of publication: Sarkar, Anindita; Cukrowski, Ignacy
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 11
• Pages of publication: o2901
• a: 14.5439 ± 0.0003 Å
• b: 17.5881 ± 0.0004 Å
• c: 7.7104 ± 0.0002 Å
• α: 90°
• β: 114.777 ± 0.001°
• γ: 90°
• Cell volume: 1790.76 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0474
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0729
• Weighted residual factors for all reflections included in the refinement: 0.0773
• Goodness-of-fit parameter for all reflections included in the refinement: 0.96
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes