Information card for entry 4302669

Structure parameters

• Formula: C35 H52 B2 Cu F8 N6 O
• Calculated formula: C35 H52 B2 Cu F8 N6 O
• SMILES: [B](F)(F)(F)[F-].O=C1C2(C[N]34[Cu]5([N]6(CCN(CC3(C6)C)C)C)[N]3(CCN(CC([N]5(C2)CC1(C4)c1ccccc1)(C3)C)C)C)c1ccccc1.[B](F)(F)(F)[F-]
• Title of publication: Novel Bispidine Ligands and Their First-Row Transition Metal Complexes: Trigonal Bipyramidal and Trigonal Prismatic Geometries
• Authors of publication: Peter Comba; Christina Haaf; Hubert Wadepohl
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 6604 - 6614
• a: 18.183 ± 0.005 Å
• b: 37.919 ± 0.018 Å
• c: 10.429 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7191 ± 8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0588
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.0943
• Weighted residual factors for all reflections included in the refinement: 0.1008
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No