Information card for entry 2232922

Structure parameters

• Chemical name: (7a<i>R</i>*,12b<i>S</i>*)-8,12b-Dihydro-7a<i>H</i>- indeno[1',2':5,6][1,4]selenazino[2,3,4-<i>ij</i>]quinolin-13-ium hydrogen sulfate
• Formula: C18 H15 N O4 S Se
• Calculated formula: C18 H15 N O4 S Se
• SMILES: c1ccc2cccc3[Se][C@@H]4Cc5ccccc5[C@@H]4[n+]1c23.S(=O)(=O)([O-])O.c1ccc2cccc3[Se][C@H]4Cc5ccccc5[C@H]4[n+]1c23.S(=O)(=O)([O-])O
• Title of publication: (7a<i>R</i>*,12b<i>S</i>*)-8,12b-Dihydro-7a<i>H</i>-indeno[1',2':5,6][1,4]selenazino[2,3,4-<i>ij</i>]quinolin-13-ium hydrogen sulfate
• Authors of publication: Mammadova, Gunay Z.; Matsulevich, Zhanna V.; Borisova, Galina N.; Borisov, Alexander V.; Khrustalev, Victor N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: o3286 - o3287
• a: 11.1355 ± 0.0011 Å
• b: 19.5653 ± 0.0019 Å
• c: 7.9609 ± 0.0008 Å
• α: 90°
• β: 107.005 ± 0.002°
• γ: 90°
• Cell volume: 1658.6 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• 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: 0.0716
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.0989
• Weighted residual factors for all reflections included in the refinement: 0.1139
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes