Information card for entry 4306468

Structure parameters

• Formula: C68 H42 F6 N8 O4 Zn
• Calculated formula: C68 H42 F6 N8 O4 Zn
• SMILES: [Zn]1([n]2ccccc2c2c(c3c(c4cccc[n]14)n(c1c3cccc1)c1ccc(n3c(cc4ccccc34)c3ncccc3)cc1)c1ccccc1n2c1ccc(n2c(cc3ccccc23)c2ncccc2)cc1)(OC(=O)C(F)(F)F)OC(=O)C(F)(F)F
• Title of publication: Racemic Atropisomeric N,N-Chelate Ligands for Recognizing Chiral Carboxylates via Zn(II) Coordination: Structure, Fluorescence, and Circular Dichroism
• Authors of publication: Theresa M. McCormick; Suning Wang
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 10017 - 10024
• a: 35.7829 ± 0.0007 Å
• b: 10.3031 ± 0.0002 Å
• c: 16.4811 ± 0.0003 Å
• α: 90°
• β: 114.325 ± 0.001°
• γ: 90°
• Cell volume: 5536.75 ± 0.19 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 6
• 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: 0.0906
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.0882
• Weighted residual factors for all reflections included in the refinement: 0.1038
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No