Information card for entry 2225500

Structure parameters

• Chemical name: [2,6-Bis(dimethylaminomethyl)phenyl]selenium bromide monohydrate
• Formula: C12 H21 Br N2 O Se
• Calculated formula: C12 H21 Br N2 O Se
• SMILES: [Br-].c12c3C[N](C)(C)[Se]2[N](Cc1ccc3)(C)C.O
• Title of publication: [2,6-Bis(dimethylaminomethyl)phenyl]selenium bromide monohydrate
• Authors of publication: Varga, Richard A.; Kulcsar, Monica; Silvestru, Anca
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 4
• Pages of publication: o771
• a: 15.1494 ± 0.0014 Å
• b: 11.3182 ± 0.001 Å
• c: 18.8083 ± 0.0017 Å
• α: 90°
• β: 110.475 ± 0.002°
• γ: 90°
• Cell volume: 3021.2 ± 0.5 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 6
• 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: 0.0468
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0831
• Weighted residual factors for all reflections included in the refinement: 0.0862
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes