Information card for entry 7017554

Structure parameters

• Formula: C11 H13 B Cu F4 N4 O5
• Calculated formula: C11 H13 B Cu F4 N4 O5
• SMILES: [Cu]12([OH2])([OH2])[n]3ccncc3C(=O)N1C(=O)c1cccc[n]21.[B](F)(F)(F)[F-].O
• Title of publication: Nine non-symmetric pyrazine-pyridine imide-based complexes: reversible redox and isolation of [M(II/III)(pypzca)(2)](0/+) when M = Co, Fe.
• Authors of publication: Cowan, Matthew G.; Brooker, Sally
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 5
• Pages of publication: 1465 - 1474
• a: 8.1077 ± 0.0005 Å
• b: 9.3487 ± 0.0006 Å
• c: 11.2246 ± 0.0007 Å
• α: 92.472 ± 0.004°
• β: 92.302 ± 0.003°
• γ: 110.049 ± 0.003°
• Cell volume: 797.11 ± 0.09 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0481
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0782
• Weighted residual factors for all reflections included in the refinement: 0.0833
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No