Information card for entry 4072111

Structure parameters

• Common name: [(META-nacnac)Ca]2
• Formula: C86 H110 Ca2 N8
• Calculated formula: C86 H110 Ca2 N8
• SMILES: CC(=[N]1c2c(C(C)C)cccc2C(C)C)C=C(N2c3cccc(N(C(=CC(=[N]4c5c(cccc5C(C)C)C(C)C)C)C)[Ca]45[N](=C(C=C(N5c4c(cccc4C(C)C)C(C)C)C)C)c4cccc(N([Ca]125)C(=CC(=[N]5c1c(cccc1C(C)C)C(C)C)C)C)c4)c3)C.c1ccccc1
• Title of publication: Bimetallic Calcium and Zinc Complexes with Bridged β-Diketiminate Ligands: Investigations on Epoxide/CO2Copolymerization
• Authors of publication: Piesik, Dirk F.-J.; Range, Sven; Harder, Sjoerd
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 23
• Pages of publication: 6178
• a: 30.8 ± 0.004 Å
• b: 16.172 ± 0.002 Å
• c: 16.66 ± 0.002 Å
• α: 90°
• β: 107.606 ± 0.008°
• γ: 90°
• Cell volume: 7909.6 ± 1.7 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 4
• 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: 0.1392
• Residual factor for significantly intense reflections: 0.0872
• Weighted residual factors for significantly intense reflections: 0.203
• Weighted residual factors for all reflections included in the refinement: 0.2436
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No