Information card for entry 1552800

Structure parameters

• Formula: C17 H15 B2 N O4
• Calculated formula: C17 H15 B2 N O4
• SMILES: O1c2cccc3ccc[n](c23)[B]21OB(O)c1c2cccc1.O1CCOCC1
• Title of publication: Ground-State Charge-Density Distribution in a Crystal of the Luminescent ortho-Phenylenediboronic Acid Complex with 8-Hydroxyquinoline.
• Authors of publication: Jarzembska, Katarzyna N.; Kamiński, Radosław; Durka, Krzysztof; Woźniak, Krzysztof
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2018
• Journal volume: 122
• Journal issue: 18
• Pages of publication: 4508 - 4520
• a: 12.6209 ± 0.0008 Å
• b: 10.7943 ± 0.0007 Å
• c: 12.6367 ± 0.0008 Å
• α: 90°
• β: 113.005 ± 0.0009°
• γ: 90°
• Cell volume: 1584.63 ± 0.18 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 5
• 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: 0.0375
• Residual factor for significantly intense reflections: 0.0203
• Weighted residual factors for significantly intense reflections: 0.0453
• Weighted residual factors for all reflections included in the refinement: 0.0453
• Goodness-of-fit parameter for all reflections included in the refinement: 0.951
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No