Information card for entry 7115191

Structure parameters

• Formula: C22 H18 B2 Cu F8 N10
• Calculated formula: C22 H18 B2 Cu F8 N10
• SMILES: [Cu]1234([n]5c(n6ccc[n]46)cccc5n4[n]2ccc4)[n]2c(n4[n]3ccc4)cccc2n2[n]1ccc2.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• Title of publication: A solid-state phase transition at 41 K involving the cooperative ordering of a fluxional pseudo-Jahn‒Teller CuII system
• Authors of publication: Leech, Michael A.; Howard, Judith A. K.; Dahaoui, Slimane; Solanki, Nayan K.; Halcrow, Malcolm A.
• Journal of publication: Chemical Communications
• Year of publication: 1999
• Journal issue: 22
• Pages of publication: 2245
• a: 8.4047 ± 0.0006 Å
• b: 25.3897 ± 0.0018 Å
• c: 18.6676 ± 0.0013 Å
• α: 90°
• β: 97.205 ± 0.001°
• γ: 90°
• Cell volume: 3952.1 ± 0.5 ų
• Cell temperature: 31.5 ± 0.2 K
• Ambient diffraction temperature: 31.5 ± 0.2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0303
• Residual factor for significantly intense reflections: 0.0272
• Weighted residual factors for significantly intense reflections: 0.0717
• Weighted residual factors for all reflections included in the refinement: 0.0738
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No