Information card for entry 7132929

Structure parameters

• Formula: C19 H22 Cl N3 Ni O7
• Calculated formula: C19 H22 Cl N3 Ni O7
• SMILES: [Ni]123(Oc4c(C[N]1(Cc1[n]2cccc1)Cc1[n]3cccc1)cccc4)([OH2])[OH2].Cl(=O)(=O)(=O)[O-]
• Title of publication: Kinetic isotope effect offers selectivity in CO₂ reduction.
• Authors of publication: Patra, Suman; Atta, Sayan; Ghosh, Soumili; Majumdar, Amit; Dey, Abhishek
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 36
• Pages of publication: 4826 - 4829
• a: 9.1074 ± 0.0007 Å
• b: 16.575 ± 0.0012 Å
• c: 14.4535 ± 0.0011 Å
• α: 90°
• β: 107.064 ± 0.002°
• γ: 90°
• Cell volume: 2085.8 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 149.94 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: 0.0361
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0837
• Weighted residual factors for all reflections included in the refinement: 0.0854
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No