Information card for entry 4339802

Structure parameters

• Chemical name: bis-(3,5-difluorobenzoato-O,O')- bis-(diphenylacetylene)-dicopper(I,I), benzene solvate
• Formula: C48 H32 Cu2 F4 O4
• Calculated formula: C48 H31 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: 13.606 ± 0.0009 Å
• b: 18.9596 ± 0.0013 Å
• c: 15.3574 ± 0.0011 Å
• α: 90°
• β: 99.957 ± 0.001°
• γ: 90°
• Cell volume: 3902 ± 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1066
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1196
• Weighted residual factors for all reflections included in the refinement: 0.1395
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No