Information card for entry 7002776

Structure parameters

• Formula: C42 H61 Ca N3 O
• Calculated formula: C42 H61 Ca N3 O
• SMILES: C1c2c(cccc2)[N](C)(C)[Ca]31([N](c1c(cccc1C(C)C)C(C)C)=C(C=C(C)N3c1c(cccc1C(C)C)C(C)C)C)[O]1CCCC1
• Title of publication: β-Diketiminate C‒H activation with heavier group 2 alkyls
• Authors of publication: Crimmin, Mark R.; Barrett, Anthony G. M.; Hill, Michael S.; MacDougall, Dugald J.; Mahon, Mary F.; Procopiou, Panayiotis A.
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 44
• Pages of publication: 9715 - 9717
• a: 12.2139 ± 0.0002 Å
• b: 17.7982 ± 0.0004 Å
• c: 18.201 ± 0.0005 Å
• α: 90.125 ± 0.001°
• β: 91.025 ± 0.001°
• γ: 97.899 ± 0.001°
• Cell volume: 3918.42 ± 0.15 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.1253
• Residual factor for significantly intense reflections: 0.0654
• Weighted residual factors for significantly intense reflections: 0.1286
• Weighted residual factors for all reflections included in the refinement: 0.1575
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No