Information card for entry 1518785

Structure parameters

• Formula: C17 H30 B N3 O4
• Calculated formula: C17 H30 B N3 O4
• SMILES: O(C=O)[B]1(OC=O)C2CCCC1CCC2.[NH+]1=C2N(CCC1)CCCN2
• Title of publication: Metal-free dehydrogenation of formic acid to H2and CO2using boron-based catalysts
• Authors of publication: Chauvier, Clément; Tlili, Anis; Das Neves Gomes, Christophe; Thuéry, Pierre; Cantat, Thibault
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 5
• Pages of publication: 2938
• a: 7.1546 ± 0.0004 Å
• b: 12.8526 ± 0.0007 Å
• c: 20.4294 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1878.59 ± 0.16 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0437
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0856
• Weighted residual factors for all reflections included in the refinement: 0.0882
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No