Information card for entry 4346950

Structure parameters

• Formula: C54 H72 B Co F4 N6
• Calculated formula: C54 H72 B Co F4 N6
• SMILES: c1cc(cc2c3cc(cc[n]3[Co]34([n]12)([n]1ccc(cc1c1cc(cc[n]41)C(C)(C)C)C(C)(C)C)[n]1ccc(cc1c1cc(cc[n]31)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C.[B](F)(F)(F)[F-]
• Title of publication: Molecular and Electronic Structures of Homoleptic Six-Coordinate Cobalt(I) Complexes of 2,2':6',2″-Terpyridine, 2,2'-Bipyridine, and 1,10-Phenanthroline. An Experimental and Computational Study.
• Authors of publication: England, Jason; Bill, Eckhard; Weyhermüller, Thomas; Neese, Frank; Atanasov, Mihail; Wieghardt, Karl
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 24
• Pages of publication: 12002 - 12018
• a: 24.305 ± 0.003 Å
• b: 16.826 ± 0.002 Å
• c: 13.773 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5632.6 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 52
• Hermann-Mauguin space group symbol: P n n a
• Hall space group symbol: -P 2a 2bc
• Residual factor for all reflections: 0.0746
• Residual factor for significantly intense reflections: 0.06
• Weighted residual factors for significantly intense reflections: 0.1398
• Weighted residual factors for all reflections included in the refinement: 0.1476
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No