Information card for entry 7062100

Structure parameters

• Formula: C38 H35 N5 O6 Zn
• Calculated formula: C38 H35 N5 O6 Zn
• SMILES: [Zn]12(OC(=O)c3[n]1c1ccccc1cc3)(OC(=O)c1[n]2c2ccccc2cc1)OC(=O)c1nc2ccccc2cc1.NC(=[N+]1CCCCC1)CC
• 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: 9.745 ± 0.0002 Å
• b: 12.8471 ± 0.0003 Å
• c: 13.6923 ± 0.0002 Å
• α: 86.967 ± 0.002°
• β: 88.015 ± 0.002°
• γ: 77.889 ± 0.002°
• Cell volume: 1673.22 ± 0.06 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.057
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.1008
• Weighted residual factors for all reflections included in the refinement: 0.1117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No