Information card for entry 7104349

Structure parameters

• Formula: C58.4 H89.6 Ca N6 O2
• Calculated formula: C58.4 H89.6 Ca N6 O2
• Title of publication: Catalytic 2,3,4-hexatriene formation by terminal alkyne coupling at calcium.
• Authors of publication: Barrett, Anthony G M; Crimmin, Mark R; Hill, Michael S; Hitchcock, Peter B; Lomas, Sarah L; Procopiou, Panayiotis A; Suntharalingam, Kogularamanan
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2009
• Journal volume: 34
• Journal issue: 17
• Pages of publication: 2299 - 2301
• a: 44.3151 ± 0.0003 Å
• b: 12.4358 ± 0.0001 Å
• c: 24.487 ± 0.0002 Å
• α: 90°
• β: 121.19°
• γ: 90°
• Cell volume: 11544.2 ± 0.15 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0765
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1348
• Weighted residual factors for all reflections included in the refinement: 0.1533
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No