Information card for entry 7206000

Structure parameters

• Common name: Anilinium(1+) selenate dihydrate
• Formula: C12 H20 N2 O6 Se
• Calculated formula: C12 H20 N2 O6 Se
• SMILES: c1(ccccc1)[NH3+].O=[Se](=O)([O-])[O-].O.c1(ccccc1)[NH3+].O
• 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: 9.412 ± 0.0009 Å
• b: 9.0979 ± 0.0007 Å
• c: 17.819 ± 0.002 Å
• α: 90°
• β: 98.053 ± 0.01°
• γ: 90°
• Cell volume: 1510.8 ± 0.3 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1328
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.097
• Weighted residual factors for all reflections included in the refinement: 0.1133
• Goodness-of-fit parameter for significantly intense reflections: 1.27
• Goodness-of-fit parameter for all reflections included in the refinement: 0.92
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No