Information card for entry 4331092

Structure parameters

• Formula: C30 H33 Cl4 Co2 N7 O6
• Calculated formula: C30 H33 Cl4 Co2 N7 O6
• SMILES: C(=O)(OC)c1ccc2C=[N]3[Co]456([N](CCN(CC3)CC[N]5=Cc3ccc(c[n]63)C(=O)OC)=Cc3ccc(c[n]43)C(=O)OC)[n]2c1.Cl[Co](Cl)([Cl-])[Cl-]
• Title of publication: Structural and Electronic Comparison of 1st Row Transition Metal Complexes of a Tripodal Iminopyridine Ligand
• Authors of publication: Ashley M. McDaniel; Anthony K. Rappé; Matthew P. Shores
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 12493 - 12502
• a: 15.4332 ± 0.0004 Å
• b: 15.4332 ± 0.0004 Å
• c: 15.4332 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3675.94 ± 0.17 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 198
• Hermann-Mauguin space group symbol: P 21 3
• Hall space group symbol: P 2ac 2ab 3
• Residual factor for all reflections: 0.0276
• Residual factor for significantly intense reflections: 0.0231
• Weighted residual factors for significantly intense reflections: 0.0556
• Weighted residual factors for all reflections included in the refinement: 0.0577
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No