Information card for entry 7031198

Structure parameters

• Formula: C19 H22 Br N Se
• Calculated formula: C19 H22 Br N Se
• SMILES: [Se]1(Br)[N](=Cc2c1cccc2)c1c(cccc1C(C)C)C(C)C
• Title of publication: Synthesis, structure and reactivity of [o-(2,6-diisopropylphenyliminomethinyl)phenyl]selenenyl selenocyanate (RSeSeCN) and related derivatives.
• Authors of publication: Rakesh, Prakul; Singh, Harkesh B.; Jasinski, Jerry P.; Golen, James A.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 25
• Pages of publication: 9431 - 9437
• a: 9.5735 ± 0.0005 Å
• b: 16.5118 ± 0.0009 Å
• c: 23.4372 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3704.9 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.052
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0764
• Weighted residual factors for all reflections included in the refinement: 0.0834
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No