Information card for entry 2105736

Structure parameters

• Formula: C12 H10 B2 O2
• Calculated formula: C12 H10 B2 O2
• SMILES: OB1c2c(B(O)c3c1cccc3)cccc2
• 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: 4.8645 ± 0.0004 Å
• b: 13.054 ± 0.0011 Å
• c: 15.508 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 984.78 ± 0.15 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1131
• Residual factor for significantly intense reflections: 0.0814
• Weighted residual factors for significantly intense reflections: 0.1949
• Weighted residual factors for all reflections included in the refinement: 0.2204
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No