Information card for entry 4002171

Structure parameters

• Formula: C14 H36 B2 Mg O16
• Calculated formula: C14 H36 B2 Mg O16
• SMILES: [B]1(O)(OCc2c1cccc2)O.[OH2][Mg]([OH2])([OH2])([OH2])([OH2])[OH2].O.O.[B]1(O)(OCc2c1cccc2)O.O.O
• Title of publication: Intercalation of Benzoxaborolate Anions in Layered Double Hydroxides: Toward Hybrid Formulations for Benzoxaborole Drugs
• Authors of publication: Sene, Saad; Bégu, Sylvie; Gervais, Christel; Renaudin, Guillaume; Mesbah, Adel; Smith, Mark E.; Mutin, P. Hubert; van der Lee, Arie; Nedelec, Jean-Marie; Bonhomme, Christian; Laurencin, Danielle
• Journal of publication: Chemistry of Materials
• Year of publication: 2015
• Journal volume: 27
• Journal issue: 4
• Pages of publication: 1242
• a: 8.2365 ± 0.0003 Å
• b: 12.1468 ± 0.0005 Å
• c: 24.7923 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2480.4 ± 0.18 ų
• Cell temperature: 175 K
• Ambient diffraction temperature: 175 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0481
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for all reflections: 0.0874
• Weighted residual factors for significantly intense reflections: 0.0821
• Weighted residual factors for all reflections included in the refinement: 0.0874
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No