Information card for entry 7206001

Structure parameters

• Common name: Anilinium(1+) selenate
• Formula: C12 H16 N2 O4 Se
• Calculated formula: C12 H16 N2 O4 Se
• SMILES: [Se](=O)(=O)([O-])[O-].[NH3+]c1ccccc1.[NH3+]c1ccccc1
• Title of publication: Semi-organic salts of aniline with inorganic acids: prospective materials for the second harmonic generation
• Authors of publication: Matulková, Irena; Cihelka, Jaroslav; Fejfarová, Karla; Dušek, Michal; Pojarová, Michaela; Vaněk, Přemysl; Kroupa, Jan; Šála, Michal; Krupková, Radmila; Němec, Ivan
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 12
• Pages of publication: 4131
• a: 29.1811 ± 0.0006 Å
• b: 6.3632 ± 0.0001 Å
• c: 7.5091 ± 0.0002 Å
• α: 90°
• β: 94.993 ± 0.002°
• γ: 90°
• Cell volume: 1389.04 ± 0.05 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.019
• Residual factor for significantly intense reflections: 0.0188
• Weighted residual factors for significantly intense reflections: 0.063
• Weighted residual factors for all reflections included in the refinement: 0.0631
• Goodness-of-fit parameter for significantly intense reflections: 1.54
• Goodness-of-fit parameter for all reflections included in the refinement: 1.54
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No