Information card for entry 1573621

Structure parameters

• Chemical name: CuNDPA-Cl_N2O2
• Formula: C44 H48 Cl Cu N7 O3
• Calculated formula: C40 H42 Cl Cu N5 O3
• SMILES: [Cu]123([O]=C(Nc4ccc(cc4)C(C)C)c4n3c(C(=c3[n]2c(cc3)C(=[O]1)Nc1ccc(cc1)C(C)C)c1ccc(NC(=O)C(C)(C)C)cc1)cc4)Cl
• Title of publication: Self-sensitized Cu(ii)-complex catalyzed solar driven CO₂ reduction.
• Authors of publication: Das, Soumadip; Roy, Aritra; Chakrabarti, Navonil; Mukhopadhyay, Narottam; Sarkar, Aniruddha; Sen Gupta, Sayam
• Journal of publication: Chemical science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 7
• Pages of publication: 3114 - 3123
• a: 9.6787 ± 0.0003 Å
• b: 10.7885 ± 0.0004 Å
• c: 20.4415 ± 0.0008 Å
• α: 96.743 ± 0.003°
• β: 90.805 ± 0.003°
• γ: 99.865 ± 0.003°
• Cell volume: 2087.09 ± 0.13 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1406
• Residual factor for significantly intense reflections: 0.1256
• Weighted residual factors for significantly intense reflections: 0.3404
• Weighted residual factors for all reflections included in the refinement: 0.3535
• Goodness-of-fit parameter for all reflections included in the refinement: 1.4
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No