Information card for entry 4302670

Structure parameters

• Formula: C41 H61 B2 Co F8 N9 O
• Calculated formula: C41 H61 B2 Co F8 N9 O
• SMILES: C1C2(C(=O)C3(C[N]41C1(C[N]5(CC[N](C1)(C)[Co]1645[N](C3)(C2)C2(C[N]1(CC[N]6(C2)C)C)C)C)C)c1ccccc1)c1ccccc1.C(#N)C.C(#N)C.C(#N)C.[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: 10.47 ± 0.005 Å
• b: 20.006 ± 0.009 Å
• c: 20.619 ± 0.009 Å
• α: 90°
• β: 93.084 ± 0.012°
• γ: 90°
• Cell volume: 4313 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0566
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.1095
• Weighted residual factors for all reflections included in the refinement: 0.1166
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No