Information card for entry 7062835

Structure parameters

• Formula: C34 H49 Br N6 O2 Zn
• Calculated formula: C34 H49 Br N6 O2 Zn
• SMILES: Br[Zn]123Oc4c(C=[N]1C(=C(N2Cc1[n]3cccc1)C#N)C#N)cccc4OC.[N+](CCCC)(CCCC)(CCCC)CCCC
• 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: 8.5795 ± 0.0009 Å
• b: 11.9384 ± 0.0012 Å
• c: 18.0751 ± 0.0017 Å
• α: 91.334 ± 0.003°
• β: 97.55 ± 0.004°
• γ: 107.982 ± 0.003°
• Cell volume: 1741.6 ± 0.3 ų
• Cell temperature: 144.99 K
• Ambient diffraction temperature: 144.99 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: 0.0532
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0871
• Weighted residual factors for all reflections included in the refinement: 0.0938
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No