Information card for entry 1513051

Structure parameters

• Formula: C12 H13 N O6
• Calculated formula: C12 H13 N O6
• SMILES: O=C1C(=O)C([O-])=C1O.Oc1c(O)ccc(c1)CC[NH3+]
• 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: 8.165 ± 0.004 Å
• b: 8.207 ± 0.003 Å
• c: 9.39 ± 0.005 Å
• α: 91.079 ± 0.009°
• β: 102 ± 0.011°
• γ: 96.412 ± 0.011°
• Cell volume: 611.1 ± 0.5 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 ± 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: 0.1092
• Residual factor for significantly intense reflections: 0.0861
• Weighted residual factors for significantly intense reflections: 0.2256
• Weighted residual factors for all reflections included in the refinement: 0.2453
• Goodness-of-fit parameter for all reflections included in the refinement: 0.961
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No