Information card for entry 1518784

Structure parameters

• Formula: C16 H29 B I N3
• Calculated formula: C16 H29 B I N3
• SMILES: [I-].N1(B2C3CCCC2CCC3)C2=[N+](CCCN2CCC1)C
• 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: 17.3182 ± 0.0007 Å
• b: 19.7092 ± 0.0005 Å
• c: 12.0924 ± 0.0005 Å
• α: 90°
• β: 120.773 ± 0.002°
• γ: 90°
• Cell volume: 3546.3 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0348
• Residual factor for significantly intense reflections: 0.0244
• Weighted residual factors for significantly intense reflections: 0.0572
• Weighted residual factors for all reflections included in the refinement: 0.0596
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No