Information card for entry 7206959

Structure parameters

• Formula: C9 H6 Br2 O2
• Calculated formula: C9 H6 Br2 O2
• SMILES: BrC1=C[C@@H]2C[C@H](C1=O)C=C(Br)C2=O.BrC1=C[C@H]2C[C@@H](C1=O)C=C(Br)C2=O
• Title of publication: Synthetic and crystallographic studies of bicyclo[3.3.1]nonane derivatives: from strong to weak hydrogen bonds and the stereochemistry of network formation
• Authors of publication: Wallentin, Carl-Johan; Orentas, Edvinas; Johnson, Magnus T.; Báthori, Nikoletta B.; Butkus, Eugenijus; Wendt, Ola F.; Wärnmark, Kenneth; Öhrström, Lars
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 1
• Pages of publication: 178
• a: 10.3618 ± 0.0007 Å
• b: 6.6849 ± 0.0005 Å
• c: 14.6052 ± 0.0011 Å
• α: 90°
• β: 107.353 ± 0.007°
• γ: 90°
• Cell volume: 965.62 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1657
• Residual factor for significantly intense reflections: 0.071
• Weighted residual factors for significantly intense reflections: 0.2302
• Weighted residual factors for all reflections included in the refinement: 0.2735
• Goodness-of-fit parameter for all reflections included in the refinement: 0.873
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No