Information card for entry 4314561

Structure parameters

• Formula: C48 H54 N4 O2 Zn
• Calculated formula: C48 H54 N4 O2 Zn
• SMILES: [Zn]1234(Oc5c(cc(cc5C=[N]1c1cccc5ccc[n]2c15)C(C)(C)C)C(C)(C)C)Oc1c(cc(cc1C=[N]3c1cccc2ccc[n]4c12)C(C)(C)C)C(C)(C)C
• Title of publication: Spin Interaction in Octahedral Zinc Complexes of Mono- and Diradical Schiff and Mannich Bases
• Authors of publication: M. Orio; C. Philouze; O. Jarjayes; F. Neese; F. Thomas
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 646 - 658
• a: 15.142 ± 0.001 Å
• b: 15.545 ± 0.002 Å
• c: 18.131 ± 0.002 Å
• α: 90°
• β: 101.23 ± 0.01°
• γ: 90°
• Cell volume: 4186 ± 0.8 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0635
• Residual factor for significantly intense reflections: 0.0635
• Weighted residual factors for all reflections: 0.068
• Weighted residual factors for all reflections included in the refinement: 0.068
• Goodness-of-fit parameter for all reflections: 1.966
• Goodness-of-fit parameter for all reflections included in the refinement: 1.966
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No