Information card for entry 7232605

Structure parameters

• Formula: C14 H18 B2 N2 O10
• Calculated formula: C14 H18 B2 N2 O10
• 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: 3.7455 ± 0.0003 Å
• b: 10.533 ± 0.0006 Å
• c: 21.5313 ± 0.0012 Å
• α: 90°
• β: 94.556 ± 0.006°
• γ: 90°
• Cell volume: 846.75 ± 0.1 ų
• Cell temperature: 250 K
• Ambient diffraction temperature: 250 K
• Number of distinct elements: 5
• Space group number: 12
• Hermann-Mauguin space group symbol: I 1 2/m 1
• Hall space group symbol: -I 2y
• Residual factor for all reflections: 0.0415
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.1024
• Weighted residual factors for all reflections included in the refinement: 0.1059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No