Information card for entry 1513052

Structure parameters

• Formula: C12 H16 N O3
• Calculated formula: C12 H16 N O3
• 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: 5.6469 ± 0.0011 Å
• b: 14.472 ± 0.003 Å
• c: 28.247 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2308.4 ± 0.8 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 ± 2 K
• Number of distinct elements: 4
• Space group number: 20
• Hermann-Mauguin space group symbol: C 2 2 21
• Hall space group symbol: C 2c 2
• Residual factor for all reflections: 0.0463
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.112
• Weighted residual factors for all reflections included in the refinement: 0.1246
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No