Information card for entry 1550309

Structure parameters

• Formula: C39 H47 Cl N2 O
• Calculated formula: C39 H47 Cl N2 O
• SMILES: n1(c(c[n+](c1c1ccccc1)c1c(C(C)C)cccc1C(C)C)c1ccccc1)c1c(C(C)C)cccc1C(C)C.[Cl-].O
• 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: 18.4291 ± 0.0007 Å
• b: 13.1243 ± 0.0004 Å
• c: 14.5076 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3508.9 ± 0.2 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.075
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1061
• Weighted residual factors for all reflections included in the refinement: 0.1208
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No