Information card for entry 7028043

Structure parameters

• Formula: C22 H38 B2 Cu2 F8 N6 O4
• Calculated formula: C22 H35 B2 Cu2 F8 N6 O4
• SMILES: [Cu]1234[OH][Cu]56([O]=C(O1)C)[N](C1C[C@H]([NH2]5)C[C@H]([NH2]6)C1)=Cc1cc(C=[N]2C2C[C@@H]([NH2]3)C[C@@H]([NH2]4)C2)ccc1.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].O
• Title of publication: Self-assembly preparation, structure and magnetic studies of a novel dinuclear copper(II) complex: [Cu2(μ-OH)(μ-OAc)(μ-L)][BF4]2 [L = bis-1,3-(cis,cis-1,3,5-triaminocyclohexane)xylylidiene]
• Authors of publication: Boxwell, Clive J.; Bhalla, Rajiv; Cronin, Leroy; Turner, Scott S.; Walton, Paul H.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 1998
• Journal issue: 15
• Pages of publication: 2449
• a: 14.824 ± 0.009 Å
• b: 14.967 ± 0.006 Å
• c: 13.937 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3092 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1214
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for all reflections: 0.1505
• Weighted residual factors for significantly intense reflections: 0.1247
• Goodness-of-fit parameter for all reflections: 1.03
• Goodness-of-fit parameter for significantly intense reflections: 1.143
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No