Information card for entry 7045368

Structure parameters

• Chemical name: (4-bromophenyl)((1E,5Z)-cycloocta-1,5-dien-1-yl)methanone
• Formula: C15 H15 Br O
• Calculated formula: C15 H15 Br O
• SMILES: C1=C(CCC=CCC1)C(=O)c1ccc(Br)cc1
• Title of publication: 1,5-Cyclooctadienyl alcohols and ketones generate a new class of COD Pt complexes.
• Authors of publication: Wandler, Angela E. E.; Koos, Martin R. M.; Nieger, Martin; Luy, Burkhard; Bräse, Stefan
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 47
• Journal issue: 11
• Pages of publication: 3689 - 3692
• a: 7.2898 ± 0.0003 Å
• b: 11.2179 ± 0.0005 Å
• c: 15.9281 ± 0.0006 Å
• α: 90°
• β: 100.977 ± 0.002°
• γ: 90°
• Cell volume: 1278.71 ± 0.09 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0376
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0866
• Weighted residual factors for all reflections included in the refinement: 0.0891
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No