Information card for entry 7707637

Structure parameters

• Chemical name: 1-Brombiphenylen
• Formula: C12 H7 Br
• Calculated formula: C12 H7 Br
• SMILES: Brc1c2c3c(c2ccc1)cccc3
• Title of publication: Non-palindromic (C^C^D) gold(III) pincer complexes are not accessible by intramolecular oxidative addition of biphenylenes - an experimental and quantum chemical study.
• Authors of publication: Feuerstein, Wolfram; Breher, Frank
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 28
• Pages of publication: 9754 - 9767
• a: 11.984 ± 0.002 Å
• b: 11.811 ± 0.002 Å
• c: 14.11 ± 0.003 Å
• α: 90°
• β: 110.81 ± 0.03°
• γ: 90°
• Cell volume: 1866.9 ± 0.7 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0534
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0823
• Weighted residual factors for all reflections included in the refinement: 0.0938
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No