Information card for entry 4346946

Structure parameters

• Formula: C34 H22 Co2 N6 O4
• Calculated formula: C34 H22 Co2 N6 O4
• SMILES: [Co]1234([n]5ccccc5c5cccc([n]15)c1cccc[n]21)[n]1ccccc1c1cccc([n]31)c1cccc[n]41.[Co](C#[O])(C#[O])(C#[O])C#[O]
• 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: 9.0566 ± 0.0006 Å
• b: 11.5661 ± 0.0006 Å
• c: 14.613 ± 0.0008 Å
• α: 80.265 ± 0.004°
• β: 88.642 ± 0.005°
• γ: 89.549 ± 0.005°
• Cell volume: 1508.23 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0535
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.0945
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No