Information card for entry 4302665

Structure parameters

• Formula: C35 H44 B2 Cu F8 N6 O
• Calculated formula: C35 H44 B2 Cu F8 N6 O
• SMILES: N#CC.C1[C@]2(C(=O)[C@]3(C[N]41Cc1cccc[n]1[Cu]154[N](C2)(C3)C2(C[N]1(CC[N]5(C2)C)C)C)c1ccccc1)c1ccccc1.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].N#CC.C1[C@@]2(C(=O)[C@@]3(C[N]41Cc1cccc[n]1[Cu]154[N](C2)(C3)C2(C[N]1(CC[N]5(C2)C)C)C)c1ccccc1)c1ccccc1.[B](F)(F)(F)[F-].[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: 21.016 ± 0.009 Å
• b: 10.055 ± 0.004 Å
• c: 17.318 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3660 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.1015
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.114
• Weighted residual factors for all reflections included in the refinement: 0.148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No