Information card for entry 4515633

Structure parameters

• Formula: C23 H34 N6 O3 S
• Calculated formula: C23 H34 N6 O3 S
• SMILES: C(=S)(Nc1ccccc1)Nc1ccccc1.N1(CCOCC1)C(=O)[O-].C(=[NH2+])(N(C)C)N(C)C
• Title of publication: Guanidine-Catalyzed Reductive Amination of Carbon Dioxide with Silanes: Switching between Pathways and Suppressing Catalyst Deactivation
• Authors of publication: Nicholls, Rachel L.; McManus, James A.; Rayner, Christopher M.; Morales-Serna, José A.; White, Andrew J. P.; Nguyen, Bao N.
• Journal of publication: ACS Catalysis
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 4
• Pages of publication: 3678
• a: 9.2161 ± 0.0002 Å
• b: 12.7576 ± 0.0003 Å
• c: 10.9094 ± 0.0002 Å
• α: 90°
• β: 95.835 ± 0.002°
• γ: 90°
• Cell volume: 1276.03 ± 0.05 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.048
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0821
• Weighted residual factors for all reflections included in the refinement: 0.0868
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No