Information card for entry 7016677

Structure parameters

• Formula: C48 H53 Cl2 N7 Ni O10
• Calculated formula: C48 H53 Cl2 N7 Ni O10
• SMILES: Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O(CC)C(=O)C.C(#N)C.[Ni]123([N](=Cc4[n]1cccc4)[C@@H](C)c1ccccc1)([N]([C@@H](C)c1ccccc1)=Cc1[n]2cccc1)[n]1c(C=[N]3[C@H](c2ccccc2)C)cccc1
• 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: 12.1724 ± 0.0003 Å
• b: 13.3579 ± 0.0002 Å
• c: 15.4379 ± 0.0003 Å
• α: 90°
• β: 103.831 ± 0.001°
• γ: 90°
• Cell volume: 2437.38 ± 0.09 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0637
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1258
• Weighted residual factors for all reflections included in the refinement: 0.1329
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No