Information card for entry 4082067

Structure parameters

• Formula: C12 H12 Br N Se
• Calculated formula: C12 H12 Br N Se
• SMILES: [Se]1(Br)[N](c2cccc3cccc1c23)(C)C
• Title of publication: Synthesis of Selenenium Ions: Isolation of Highly Conjugated, pH-Sensitive 4,4′-Bis(methylimino)-1,1′-binaphthylene-5-diselenenium(II) Triflate
• Authors of publication: Rakesh, Prakul; Singh, Harkesh B.; Butcher, Ray J.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 24
• Pages of publication: 7275
• a: 7.21921 ± 0.00017 Å
• b: 11.7082 ± 0.0003 Å
• c: 29.1083 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2460.35 ± 0.1 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0485
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.1056
• Weighted residual factors for all reflections included in the refinement: 0.1108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No