Information card for entry 4330556

Structure parameters

• Formula: C38 H60 Cl Co N6 O8
• Calculated formula: C38 H60 Cl Co N6 O8
• SMILES: [Co]123(Oc4c(C(C)(C)C)cc(OC)cc4C=[N]3[C@H]3[C@H]([N]1=Cc1c(O2)c(C(C)(C)C)cc(OC)c1)CCCC3)([n]1ccn(C)c1)[n]1cn(cc1)C.[Cl-].O.O.O.O
• Title of publication: Ligand Contributions to the Electronic Structures of the Oxidized Cobalt(II) salen Complexes
• Authors of publication: Amélie Kochem; Hussein Kanso; Benoit Baptiste; Himanshu Arora; Christian Philouze; Olivier Jarjayes; Hervé Vezin; Dominique Luneau; Maylis Orio; Fabrice Thomas
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 10557 - 10571
• a: 11.658 ± 0.002 Å
• b: 9.7453 ± 0.0019 Å
• c: 18.061 ± 0.004 Å
• α: 90°
• β: 96.74 ± 0.03°
• γ: 90°
• Cell volume: 2037.7 ± 0.7 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 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: 0.1222
• Residual factor for significantly intense reflections: 0.0815
• Weighted residual factors for significantly intense reflections: 0.2045
• Weighted residual factors for all reflections included in the refinement: 0.2219
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No