Information card for entry 4072296

Structure parameters

• Formula: C48 H78 Ca N2 O2 Si
• Calculated formula: C48 H78 Ca N2 O2 Si
• Title of publication: β-Diketiminato Calcium Acetylides: Synthesis, Solution Dimerization, and Catalytic Carbon−Carbon Bond Formation
• Authors of publication: Barrett, Anthony G. M.; Crimmin, Mark R.; Hill, Michael S.; Hitchcock, Peter B.; Lomas, Sarah L.; Mahon, Mary F.; Procopiou, Panayiotis A.; Suntharalingam, Kogularamanan
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 23
• Pages of publication: 6300
• a: 13.297 ± 0.0001 Å
• b: 16.628 ± 0.0002 Å
• c: 21.755 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4810.09 ± 0.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0462
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0866
• Weighted residual factors for all reflections included in the refinement: 0.0913
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No