Information card for entry 1513046

Structure parameters

• Formula: C17 H17 N O9
• Calculated formula: C17 H17 N O9
• SMILES: O=C(O)c1ccc(C(=O)[O-])c(c1)C(=O)O.Oc1ccc(cc1)CC[NH3+].O.O
• Title of publication: Salts of aromatic amines: Crystal structures, spectroscopic and non-linear optical properties
• Authors of publication: Ivanova, Bojidarka; Spiteller, Michael
• Journal of publication: Spectrochimica Acta Part A
• Year of publication: 2010
• Journal volume: 77
• Pages of publication: 849
• a: 6.917 ± 0.002 Å
• b: 21.251 ± 0.007 Å
• c: 12.218 ± 0.004 Å
• α: 90°
• β: 97.388 ± 0.01°
• γ: 90°
• Cell volume: 1781.1 ± 1 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1487
• Residual factor for significantly intense reflections: 0.1322
• Weighted residual factors for significantly intense reflections: 0.1638
• Weighted residual factors for all reflections included in the refinement: 0.1701
• Goodness-of-fit parameter for all reflections included in the refinement: 1.617
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No