Information card for entry 7003602

Structure parameters

• Formula: C43 H71 Ca N5 O2
• Calculated formula: C43 H71 Ca N5 O2
• SMILES: [Ca]123([O](CC[N]3=C(N2C(C)C)NC(C)C)C)([O]2CCCC2)[N](=C(C=C(N1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C
• 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: 10.6498 ± 0.0003 Å
• b: 11.6365 ± 0.0003 Å
• c: 19.3576 ± 0.0003 Å
• α: 98.22 ± 0.001°
• β: 90.253 ± 0.001°
• γ: 115.174 ± 0.001°
• Cell volume: 2143.06 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0684
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1592
• Weighted residual factors for all reflections included in the refinement: 0.1639
• Goodness-of-fit parameter for all reflections included in the refinement: 1.214
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No