Information card for entry 1564324

Structure parameters

• Formula: C48 H61 B N2
• Calculated formula: C48 H61 B N2
• SMILES: n1(c(C[BH]2C3CCCC2CCC3)c([n+](c1c1ccccc1)c1c(C(C)C)cccc1C(C)C)c1ccccc1)c1c(C(C)C)cccc1C(C)C
• Title of publication: Mesoionic N-heterocyclic Olefin Catalysed Reductive Functionalization of CO2 for Consecutive N-Methylation of Amines
• Authors of publication: Mandal, Swadhin K.; Maji, Subir; Das, Arpan
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 13.968 ± 0.0011 Å
• b: 15.6349 ± 0.0013 Å
• c: 22.5739 ± 0.0017 Å
• α: 90.009 ± 0.003°
• β: 93.393 ± 0.002°
• γ: 90.024 ± 0.003°
• Cell volume: 4921.2 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.61 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1184
• Residual factor for significantly intense reflections: 0.0761
• Weighted residual factors for significantly intense reflections: 0.2034
• Weighted residual factors for all reflections included in the refinement: 0.241
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No