Information card for entry 4026584

Structure parameters

• Chemical name: 12,12-Dibromotetracyclo[6.3.1.0^1,8^.0^2,6^]dodec-2(6)-en-7-one
• Formula: C12 H12 Br2 O
• Calculated formula: C12 H12 Br2 O
• SMILES: BrC1(Br)[C@@]23[C@@]1(C(=O)C1=C2CCC1)CCC3.BrC1(Br)[C@]23[C@]1(C(=O)C1=C2CCC1)CCC3
• Title of publication: Quest for Even Higher Stabilized Foiled Carbenes
• Authors of publication: Kuan-Jen Su; Mirjana Pačar; Jean-Luc Mieusset; Vladimir B. Arion; Udo H. Brinker
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 7491 - 7496
• a: 7.532 ± 0.0004 Å
• b: 15.8313 ± 0.0008 Å
• c: 18.9055 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2254.3 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0427
• Residual factor for significantly intense reflections: 0.0226
• Weighted residual factors for significantly intense reflections: 0.0475
• Weighted residual factors for all reflections included in the refinement: 0.0551
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No