Information card for entry 4339803

Structure parameters

• Chemical name: bis-(3,5-difluorobenzoato-O,O')-bis-(diphenylacetylene)- dicopper(I,I), toluene solvate
• Formula: C49 H34 Cu2 F4 O4
• Calculated formula: C49 H34 Cu2 F4 O4
• Title of publication: The first hexanuclear copper(I) carboxylate: X-ray crystal structure and reactivity in solution and gas-phase reactions.
• Authors of publication: Sevryugina, Yulia; Rogachev, Andrey Yu; Petrukhina, Marina A.
• Journal of publication: Inorganic chemistry
• Year of publication: 2007
• Journal volume: 46
• Journal issue: 19
• Pages of publication: 7870 - 7879
• a: 13.4866 ± 0.001 Å
• b: 16.5619 ± 0.0012 Å
• c: 18.4314 ± 0.0014 Å
• α: 90°
• β: 98.799 ± 0.001°
• γ: 90°
• Cell volume: 4068.5 ± 0.5 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: 0.1059
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.1216
• Weighted residual factors for all reflections included in the refinement: 0.1425
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No