Information card for entry 7232608

Structure parameters

• Formula: C14 H16 B2 N2 O9
• Calculated formula: C14 H16 B2 N2 O9
• Title of publication: Supramolecular zwitterions based on a novel boronic acid‒squarate dianion synthon
• Authors of publication: Fornasari, Luca; d'Agostino, Simone; Braga, Dario
• Journal of publication: CrystEngComm
• Year of publication: 2019
• Journal volume: 21
• Journal issue: 20
• Pages of publication: 3186
• a: 10.5211 ± 0.0005 Å
• b: 21.0309 ± 0.0009 Å
• c: 7.6551 ± 0.0004 Å
• α: 90°
• β: 99.368 ± 0.005°
• γ: 90°
• Cell volume: 1671.24 ± 0.14 ų
• Cell temperature: 298.15 K
• Ambient diffraction temperature: 298.15 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: 0.096
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1082
• Weighted residual factors for all reflections included in the refinement: 0.1298
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No