Information card for entry 7062109

Structure parameters

• Formula: C41 H33 N5 O6 Zn
• Calculated formula: C41 H33 N5 O6 Zn
• SMILES: [Zn]12(OC(=O)c3[n]1c1ccccc1cc3)(OC(=O)c1[n]2c2ccccc2cc1)OC(=O)c1nc2ccccc2cc1.NC(=[N+]1CCCC1)c1ccccc1
• Title of publication: Amidines from cyclic amines and nitriles in the presence of zinc(ii): other nitriles in place of acetonitrile
• Authors of publication: Podjed, Nina; Modec, Barbara
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 48
• Pages of publication: 23225 - 23238
• a: 40.104 ± 0.002 Å
• b: 9.6775 ± 0.0004 Å
• c: 17.8447 ± 0.0009 Å
• α: 90°
• β: 98.273 ± 0.005°
• γ: 90°
• Cell volume: 6853.6 ± 0.6 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1531
• Residual factor for significantly intense reflections: 0.0804
• Weighted residual factors for significantly intense reflections: 0.1528
• Weighted residual factors for all reflections included in the refinement: 0.1772
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No