Information card for entry 7062836

Structure parameters

• Formula: C20 H17 N7 O4 Zn
• Calculated formula: C20 H17 N7 O4 Zn
• SMILES: [Zn]123(Oc4ccc(N(=O)=O)cc4C=[N]1C(=C(N2Cc1[n]3cccc1)C#N)C#N)[O]=CN(C)C
• Title of publication: Highly selective solvent free catalysis of CO2 and CS2 fixation under mild conditions using electronically varied zinc complexes
• Authors of publication: Barman, Souvik; Bag, Jayanta; Das, Dhiraj; Pal, Kuntal
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 45
• Pages of publication: 20952 - 20965
• a: 11.121 ± 0.002 Å
• b: 13.472 ± 0.002 Å
• c: 13.589 ± 0.003 Å
• α: 90°
• β: 95.903 ± 0.006°
• γ: 90°
• Cell volume: 2025.1 ± 0.7 ų
• Cell temperature: 168.24 K
• Ambient diffraction temperature: 168.24 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0753
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1134
• Weighted residual factors for all reflections included in the refinement: 0.1388
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No