Information card for entry 4346944

Structure parameters

• Formula: C50 H46 Co F18 N6 O2 P3
• Calculated formula: C50 H46 Co F18 N6 O2 P3
• SMILES: c1cccc2c3cc(cc4c5cccc[n]5[Co]56([n]12)([n]34)[n]1ccccc1c1cc(cc(c2cccc[n]62)[n]51)c1ccc(cc1)C)c1ccc(cc1)C.C(=O)(C)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].C(=O)(C)C.[P](F)(F)(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: 15.487 ± 0.002 Å
• b: 16.24 ± 0.002 Å
• c: 20.746 ± 0.003 Å
• α: 90°
• β: 101.593 ± 0.003°
• γ: 90°
• Cell volume: 5111.4 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0741
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1396
• Weighted residual factors for all reflections included in the refinement: 0.1536
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No