Information card for entry 7016680

Structure parameters

• Formula: C49 H54 Cl2 Fe N8 O11
• Calculated formula: C49 H48 Cl2 Fe N8 O11
• SMILES: [Fe]123([n]4ccccc4C=[N]1[C@@H](COC)c1ccccc1)([n]1ccccc1C=[N]2[C@@H](COC)c1ccccc1)[n]1ccccc1C=[N]3[C@@H](COC)c1ccccc1.N#CC.[O-]Cl(=O)(=O)=O.Cl(=O)(=O)(=O)[O-].N#CC
• Title of publication: Origins of stereoselectivity in optically pure phenylethaniminopyridine tris-chelates M(NN')(3)(n+) (M = Mn, Fe, Co, Ni and Zn).
• Authors of publication: Howson, Suzanne E.; Allan, Laura E. N.; Chmel, Nikola P.; Clarkson, Guy J.; Deeth, Robert J.; Faulkner, Alan D.; Simpson, Daniel H.; Scott, Peter
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 40
• Pages of publication: 10416 - 10433
• a: 13.287 ± 0.0004 Å
• b: 18.8293 ± 0.0007 Å
• c: 20.0225 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5009.3 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.13
• Residual factor for significantly intense reflections: 0.0869
• Weighted residual factors for significantly intense reflections: 0.1718
• Weighted residual factors for all reflections included in the refinement: 0.2018
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No