Information card for entry 4002172

Structure parameters

• Formula: C42 H52 B6 Ca3 O20
• Calculated formula: C42 H52 B6 Ca3 O20
• 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: 10.4309 ± 0.0003 Å
• b: 14.533 ± 0.0004 Å
• c: 16.1153 ± 0.0005 Å
• α: 98.105 ± 0.003°
• β: 98.045 ± 0.002°
• γ: 101.478 ± 0.002°
• Cell volume: 2334.38 ± 0.12 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0699
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.119
• Weighted residual factors for all reflections included in the refinement: 0.1217
• Goodness-of-fit parameter for all reflections included in the refinement: 1.832
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No