Information card for entry 4072297

Structure parameters

• Formula: C52 H77 Ca N4 O
• Calculated formula: C52 H77 Ca N4 O
• 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: 11.7318 ± 0.0001 Å
• b: 18.3367 ± 0.0002 Å
• c: 23.4138 ± 0.0003 Å
• α: 90°
• β: 94.186 ± 0.001°
• γ: 90°
• Cell volume: 5023.4 ± 0.09 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0634
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.121
• Weighted residual factors for all reflections included in the refinement: 0.1314
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No