Information card for entry 7033231

Structure parameters

• Formula: C33 H38 B2 Cu F8 N6 O7
• Calculated formula: C33 H38 B2 Cu F8 N6 O7
• SMILES: [Cu]1234([n]5c([C@@H]6[N]2([C@@H]([C@@]2(C[N]4(C[C@]6(C2O)C(=O)OC)[C@@H](c2[n]3cccc2)c2ncccc2)C(=O)OC)c2[n]1cccc2)C)cccc5)[F]B(F)(F)F.[B](F)(F)(F)[F-].O.O
• Title of publication: Synthesis and transition metal coordination chemistry of a novel hexadentate bispidine ligand.
• Authors of publication: Comba, Peter; Rudolf, Henning; Wadepohl, Hubert
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 6
• Pages of publication: 2724 - 2736
• a: 20.7553 ± 0.0003 Å
• b: 10.309 ± 0.00012 Å
• c: 17.8036 ± 0.0002 Å
• α: 90°
• β: 103.278 ± 0.0013°
• γ: 90°
• Cell volume: 3707.54 ± 0.08 ų
• Cell temperature: 110 ± 1 K
• Ambient diffraction temperature: 110 ± 1 K
• Number of distinct elements: 7
• 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: 0.0556
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.0991
• Weighted residual factors for all reflections included in the refinement: 0.1055
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No