Information card for entry 1566014

Structure parameters

• Formula: C76 H72 N8 O8 Zn2
• Calculated formula: C76 H72 N8 O8 Zn2
• SMILES: [Zn]123[N](=Cc4n1c(c(c4CC)C)C(=O)OCc1ccccc1)c1c([N]4[Zn]5(n6c(C=4)c(c(C)c6C(=O)OCc4ccccc4)CC)[N](c4c([N]2=Cc2n3c(c(c2CC)C)C(=O)OCc2ccccc2)cccc4)=Cc2n5c(c(C)c2CC)C(=O)OCc2ccccc2)cccc1
• Title of publication: Steric control of mesocate and helicate formation: Bulky pyrrol-2-yl Schiff base complexes of Zn2+
• Authors of publication: Niklas, J.E.; Hiti, E.A.; Wilkinson, G.R.; Mayhugh, J.T.; Gorden, J.D.; Gorden, A.E.V.
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2022
• Journal volume: 529
• Pages of publication: 120653
• a: 21.6846 ± 0.0007 Å
• b: 14.7454 ± 0.0005 Å
• c: 20.9637 ± 0.0007 Å
• α: 90°
• β: 96.318 ± 0.001°
• γ: 90°
• Cell volume: 6662.4 ± 0.4 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0529
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0912
• Weighted residual factors for all reflections included in the refinement: 0.107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1202
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No