Information card for entry 4339804

Structure parameters

• Chemical name: bis-[bis-(3,5-difluorobenzoato-O,O')- 1,4-bis(p-tolylethynyl)benzene-dicopper(I,I)]
• Formula: C76 H48 Cu4 F8 O8
• Calculated formula: C76 H48 Cu4 F8 O8
• SMILES: Fc1cc(C2=[O][Cu]345[Cu]6([C](#[C]6c6ccc(cc6)[C]6#[C](c7ccc(cc7)C)[Cu]786[O]=C(c6cc(cc(c6)F)F)O[Cu]68([O]=C(c8cc(F)cc(F)c8)O7)[C](#[C]6c6ccc(cc6)[C]5#[C]4c4ccc(cc4)C)c4ccc(cc4)C)c4ccc(cc4)C)([O]=C(c4cc(cc(c4)F)F)O3)O2)cc(F)c1
• 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: 7.1445 ± 0.0004 Å
• b: 24.6212 ± 0.0012 Å
• c: 17.5605 ± 0.0009 Å
• α: 90°
• β: 95.031 ± 0.001°
• γ: 90°
• Cell volume: 3077.1 ± 0.3 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: 0.0817
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1109
• Weighted residual factors for all reflections included in the refinement: 0.1217
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No