Information card for entry 7104348

Structure parameters

• Formula: C73 H100 Ca2 N4 O2
• Calculated formula: C73 H92 Ca2 N4 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: 13.2296 ± 0.0002 Å
• b: 14.3726 ± 0.0003 Å
• c: 21.2865 ± 0.0004 Å
• α: 91.519 ± 0.001°
• β: 104.537 ± 0.001°
• γ: 115.64 ± 0.001°
• Cell volume: 3489.52 ± 0.11 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: 0.0777
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1154
• Weighted residual factors for all reflections included in the refinement: 0.1295
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No