Information card for entry 4338929

Structure parameters

• Formula: C34 H24 Cu2 F24 N3 O10
• Calculated formula: C34 H24 Cu2 F24 N3 O10
• SMILES: [Cu]12([O]=C(C(F)(F)F)C=C(O1)C(F)(F)F)(OC(=CC(=[O]2)C(F)(F)F)C(F)(F)F)[n]1cccc(C2=N(=[O][Cu]34([O]=C(C(F)(F)F)C=C(O3)C(F)(F)F)OC(=CC(=[O]4)C(F)(F)F)C(F)(F)F)[C@@]([C@]([N]2=O)(C)CC)(C)CC)c1.[Cu]12([O]=C(C(F)(F)F)C=C(O1)C(F)(F)F)(OC(=CC(=[O]2)C(F)(F)F)C(F)(F)F)[n]1cccc(C2=N(=[O][Cu]34([O]=C(C(F)(F)F)C=C(O3)C(F)(F)F)OC(=CC(=[O]4)C(F)(F)F)C(F)(F)F)[C@]([C@@]([N]2=O)(C)CC)(C)CC)c1
• Title of publication: New spin-transition-like copper(II)-nitroxide species.
• Authors of publication: Hirel, Catherine; Li, Licun; Brough, Peter; Vostrikova, Kira; Pécaut, Jacques; Mehdaoui, Boubker; Bernard, Maxime; Turek, Philippe; Rey, Paul
• Journal of publication: Inorganic chemistry
• Year of publication: 2007
• Journal volume: 46
• Journal issue: 18
• Pages of publication: 7545 - 7552
• a: 12.1128 ± 0.0012 Å
• b: 24.104 ± 0.003 Å
• c: 16.304 ± 0.002 Å
• α: 90°
• β: 102.694 ± 0.003°
• γ: 90°
• Cell volume: 4643.9 ± 0.9 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• 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: 0.158
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.1583
• Weighted residual factors for all reflections included in the refinement: 0.1877
• Goodness-of-fit parameter for all reflections included in the refinement: 0.914
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No