Information card for entry 4339800

Structure parameters

• Chemical name: hexa-(3,5-difluorobenzoato-O,O')-hexacopper(I,I,I,I,I,I)
• Formula: C42 H18 Cu6 F12 O12
• Calculated formula: C42 H18 Cu6 F12 O12
• SMILES: C1(c2cc(F)cc(F)c2)=[O][Cu]23OC(c4cc(cc(F)c4)F)=[O][Cu]453OC(c3cc(F)cc(c3)F)=[O][Cu]365OC(c5cc(F)cc(F)c5)=[O][Cu]53OC(c3cc(cc(F)c3)F)=[O][Cu]365[Cu]24(O1)[O]=C(c1cc(F)cc(F)c1)O3
• 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: 9.4517 ± 0.0008 Å
• b: 9.7078 ± 0.0009 Å
• c: 11.9872 ± 0.001 Å
• α: 87.416 ± 0.001°
• β: 70.487 ± 0.001°
• γ: 83.518 ± 0.001°
• Cell volume: 1030.06 ± 0.16 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: 0.0701
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1008
• Weighted residual factors for all reflections included in the refinement: 0.1091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No