Information card for entry 1550306

Structure parameters

• Formula: C47 H59 B N2
• Calculated formula: C47 H59 B N2
• SMILES: n1(c2c(C(C)C)cccc2C(C)C)c([n+](c2c(cccc2C(C)C)C(C)C)c(c1c1ccccc1)[BH]1C2CCCC1CCC2)c1ccccc1
• Title of publication: Transforming Atmospheric CO2 into Alternative Fuels: a Metal-Free Approach under Ambient Conditions
• Authors of publication: Mandal, Swadhin K.; Sau, Samaresh Ch; Bhattacharjee, Rameswar; Hota, Pradip kumar; Vardhanapu, Pavan Kumar; vijaykumar, gonela; Govindarajan, R.; Datta, Ayan
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 11.2461 ± 0.0003 Å
• b: 23.0691 ± 0.0006 Å
• c: 15.3687 ± 0.0003 Å
• α: 90°
• β: 98.7643 ± 0.0019°
• γ: 90°
• Cell volume: 3940.66 ± 0.17 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.068
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.113
• Weighted residual factors for all reflections included in the refinement: 0.1251
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No