Information card for entry 7114740

Structure parameters

• Formula: C70 H52 Cl4 Cu F6 P5
• Calculated formula: C73 H48 Cl2.89765 Cu F6 P5
• Title of publication: Thermal reactivities of isostructural d10 metalloenediynes: metal-dependent Bergman cyclization
• Authors of publication: Schmitt, Elbert W.; Huffman, John C.; Zaleski, Jeffrey M.
• Journal of publication: Chemical Communications
• Year of publication: 2001
• Journal issue: 2
• Pages of publication: 167
• a: 11.5309 ± 0.0004 Å
• b: 20.2376 ± 0.0007 Å
• c: 28.5051 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6651.9 ± 0.4 ų
• Cell temperature: 135 ± 2 K
• Ambient diffraction temperature: 135 ± 2 K
• Number of distinct elements: 6
• Space group number: 57
• Hermann-Mauguin space group symbol: P b c m
• Hall space group symbol: -P 2c 2b
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for all reflections included in the refinement: 0.061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.238
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No