Information card for entry 1559404

Structure parameters

• Common name: [C6H5(CH3)3N][(SeCN)2Br]
• Formula: C11 H14 Br N3 Se2
• Calculated formula: C11 Br N3 Se2
• SMILES: [Se]([Se]C#N)C#N.[Br-].[N+](C)(C)(C)c1ccccc1
• Title of publication: Reactions between Selenocyanate and Bromine. Syntheses and Crystal Structures of Phenyltrimethylammonium Salts of Dibromoselenocyanate, [C6H5(CH3)3N][SeCNBr2], and Bromodiselenocyanate, [C6H5(CH3)3N][(SeCN)2Br]
• Authors of publication: Hauge, Sverre; Maroy, Kjartan
• Journal of publication: Acta Chemica Scandinavica
• Year of publication: 1992
• Journal volume: 46
• Pages of publication: 1166 - 1169
• a: 6.795 ± 0.001 Å
• b: 10.212 ± 0.001 Å
• c: 21.521 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1493.4 ± 0.3 ų
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P 21 n b
• Hall space group symbol: P -2bc 2a
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.047
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No