Information card for entry 7003601

Structure parameters

• Formula: C58 H81 Ca N5 O
• Calculated formula: C58 H81 Ca N5 O
• SMILES: [Ca]12([O]3CCCC3)([N](=C(C=C(N1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C)N(C(=[N]2C1CCCCC1)N(c1ccccc1)c1ccccc1)C1CCCCC1
• Title of publication: Insertion reactions of β-diketiminate-stabilised calcium amides with 1,3-dialkylcarbodiimides
• Authors of publication: Barrett, Anthony G. M.; Crimmin, Mark R.; Hill, Michael S.; Hitchcock, Peter B.; Procopiou, Panayiotis A.
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 33
• Pages of publication: 4474 - 4481
• a: 15.0903 ± 0.0003 Å
• b: 19.8612 ± 0.0006 Å
• c: 18.1455 ± 0.0006 Å
• α: 90°
• β: 104.154 ± 0.002°
• γ: 90°
• Cell volume: 5273.3 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0867
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1071
• Weighted residual factors for all reflections included in the refinement: 0.1225
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No