Information card for entry 7062834

Structure parameters

• Formula: C17 H12 N6 O3
• Calculated formula: C17 H12 N6 O3
• SMILES: Oc1c(/C=N/C(=C(\NCc2ncccc2)C#N)C#N)cc(N(=O)=O)cc1
• 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: 7.042 ± 0.003 Å
• b: 9.685 ± 0.004 Å
• c: 12.244 ± 0.006 Å
• α: 85.324 ± 0.009°
• β: 81.659 ± 0.009°
• γ: 84.984 ± 0.009°
• Cell volume: 821.1 ± 0.6 ų
• Cell temperature: 296 ± 0.2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1564
• Residual factor for significantly intense reflections: 0.0628
• Weighted residual factors for significantly intense reflections: 0.1325
• Weighted residual factors for all reflections included in the refinement: 0.1731
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No