Information card for entry 2105739

Structure parameters

• Formula: C12 H8 B2 Br2 O2
• Calculated formula: C12 H8 B2 Br2 O2
• SMILES: Brc1cccc2c1B(O)c1cccc(c1B2O)Br
• Title of publication: Competition between hydrogen and halogen bonding in the structures of 5,10-dihydroxy-5,10-dihydroboranthrenes
• Authors of publication: Durka, Krzysztof; Luliński, Sergiusz; Jarzembska, Katarzyna N.; Smetek, Jaromir; Serwatowski, Janusz; Woźniak, Krzysztof
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 1
• Pages of publication: 157 - 171
• a: 8.988 ± 0.003 Å
• b: 3.905 ± 0.0008 Å
• c: 16.841 ± 0.005 Å
• α: 90°
• β: 96.11 ± 0.03°
• γ: 90°
• Cell volume: 587.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0486
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.1031
• Weighted residual factors for all reflections included in the refinement: 0.1067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No