Information card for entry 7105595

Structure parameters

• Formula: C36 H20 Cl4 Fe N6 O2
• Calculated formula: C36 H20 Cl4 Fe N6 O2
• SMILES: [n]12[Fe]345([n]6ccccc6c6c7ccccn7c([n]36)c3cc(cc(c3O5)Cl)Cl)[n]3c(c2cccc1)c1ccccn1c3c1cc(cc(c1O4)Cl)Cl
• Title of publication: Spontaneous chiral resolution of mer-[Co(II)(N,N,O-L3)2] enantiomers mediated by pi-pi interactions.
• Authors of publication: Wu, Jin-Ji; Cao, Man-Li; Ye, Bao-Hui
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 21
• Pages of publication: 3687 - 3689
• a: 17.7789 ± 0.0013 Å
• b: 12.3126 ± 0.0009 Å
• c: 16.0946 ± 0.0012 Å
• α: 90°
• β: 115.317 ± 0.001°
• γ: 90°
• Cell volume: 3184.8 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0398
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.0924
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No