Information card for entry 2103660

Structure parameters

• Chemical name: 1,2-Diaminoethane‒3,5-dihydroxybenzoic acid‒water (1/2/2)
• Formula: C16 H24 N2 O10
• Calculated formula: C16 H23.496 N2 O10.004
• Title of publication: Hydrated salts of 3,5-dihydroxybenzoic acid with organic diamines: hydrogen-bonded supramolecular structures in two and three dimensions
• Authors of publication: Burchell, Colin J.; Ferguson, George; Lough, Alan J.; Gregson, Richard M.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 3
• Pages of publication: 329 - 338
• a: 8.0804 ± 0.0003 Å
• b: 10.6021 ± 0.0006 Å
• c: 11.3988 ± 0.0006 Å
• α: 90°
• β: 109.243 ± 0.003°
• γ: 90°
• Cell volume: 921.97 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0509
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for all reflections included in the refinement: 0.1125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes