Information card for entry 7016673

Structure parameters

• Formula: C40 H46.5 Cl2 Fe N9.5 O8
• Calculated formula: C40 H46.5 Cl2 Fe N9.5 O8
• 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: 12.28 ± 0.0003 Å
• b: 17.6405 ± 0.0004 Å
• c: 20.8359 ± 0.0005 Å
• α: 90°
• β: 92.794 ± 0.002°
• γ: 90°
• Cell volume: 4508.22 ± 0.19 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0517
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1275
• Weighted residual factors for all reflections included in the refinement: 0.1337
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No