Information card for entry 4113506

Structure parameters

• Formula: C18.67 H31 Cl3 Co N12.33 O12
• Calculated formula: C18.6667 H31 Cl3 Co N12.3333 O12
• SMILES: C1CNC2C3=[N](CCN3)[Co]34([N]1=2)([N]1CCNC=1C1=[N]3CCN1)[N]1CCNC=1C1=[N]4CCN1.CC#N.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Electron and Hydrogen-Atom Self-Exchange Reactions of Iron and Cobalt Coordination Complexes
• Authors of publication: Jeffrey C. Yoder; Justine P. Roth; Emily M. Gussenhoven; Anna S. Larsen; James M. Mayer
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 2629 - 2640
• a: 12.9233 ± 0.0003 Å
• b: 19.8358 ± 0.0006 Å
• c: 21.2816 ± 0.0006 Å
• α: 113.596 ± 0.0014°
• β: 97.8952 ± 0.0014°
• γ: 106.096 ± 0.0012°
• Cell volume: 4608.3 ± 0.2 ų
• Cell temperature: 161 ± 2 K
• Ambient diffraction temperature: 161 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0816
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1173
• Weighted residual factors for all reflections included in the refinement: 0.1343
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No