Information card for entry 7119877

Structure parameters

• Chemical name: [(dbzbpen)Cu(OH2)](BF4)2
• Formula: C29 H36 B2 Cu F8 N4 O2
• Calculated formula: C29 H36 B2 Cu F8 N4 O2
• SMILES: [Cu]123([N](CC[N]2(Cc2[n]3cccc2)Cc2ccccc2)(Cc2ccccc2)Cc2[n]1cccc2)[OH2].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].OC
• Title of publication: Electrocatalytic water oxidation by copper(ii) complexes containing a tetra- or pentadentate amine-pyridine ligand.
• Authors of publication: Shen, Junyu; Wang, Mei; Zhang, Peili; Jiang, Jian; Sun, Licheng
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 31
• Pages of publication: 4374 - 4377
• a: 11.5834 ± 0.0015 Å
• b: 13.5075 ± 0.0018 Å
• c: 20.031 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3134.1 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0653
• Residual factor for significantly intense reflections: 0.0605
• Weighted residual factors for significantly intense reflections: 0.1618
• Weighted residual factors for all reflections included in the refinement: 0.1655
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No