Information card for entry 4519435

Structure parameters

• Formula: C22 H22 Cl2 Co N22 O8
• Calculated formula: C22 H22 Cl2 Co N22 O8
• Title of publication: Photocatalytic Carbon Dioxide Reduction and Density Functional Theory Investigation of 2,6-(Pyridin-2-yl)-1,3,5-triazine-2,4-diamine and Its Cobalt and Nickel Complexes
• Authors of publication: Khaoula Chair; Cesar Augusto Luna Caceres; Sanil Rajak; Olivier Schott; Gustavo E. Ramírez-Caballero; Thierry Maris; Garry S. Hanan; Adam Duong
• Journal of publication: ACS Applied Energy Materials
• Year of publication: 2022
• Journal volume: 5
• Pages of publication: 11077 - 11090
• a: 17.4712 ± 0.0005 Å
• b: 11.0286 ± 0.0003 Å
• c: 17.8449 ± 0.0005 Å
• α: 90°
• β: 111.32 ± 0.001°
• γ: 90°
• Cell volume: 3203.1 ± 0.16 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0437
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.1027
• Weighted residual factors for all reflections included in the refinement: 0.1064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes