Information card for entry 7007060

Structure parameters

• Formula: C6 H5 Br Se
• Calculated formula: C6 H5 Br Se
• SMILES: Br[Se]c1ccccc1
• Title of publication: Reactions of Ph4Se4Br4 with tertiary phosphines. Structural isomerism within a series of R3PSe(Ph)Br compounds.
• Authors of publication: Barnes, Nicholas A.; Godfrey, Stephen M.; Halton, Ruth T. A.; Mushtaq, Imrana; Pritchard, Robin G.; Sarwar, Shamsa
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 12
• Pages of publication: 1517 - 1523
• a: 13.172 ± 0.002 Å
• b: 13.183 ± 0.002 Å
• c: 15.724 ± 0.003 Å
• α: 90°
• β: 101.47 ± 0.02°
• γ: 90°
• Cell volume: 2675.9 ± 0.8 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0859
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1022
• Weighted residual factors for all reflections included in the refinement: 0.1132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No