Information card for entry 4314560

Structure parameters

• Formula: C46 H63 N5 O2 Zn
• Calculated formula: C46 H63 N5 O2 Zn
• SMILES: [Zn]12345Oc6c(cc(cc6C[N]2(Cc2[n]4cccc2)CC[N]3(Cc2c(O1)c(cc(c2)C(C)(C)C)C(C)(C)C)Cc1[n]5cccc1)C(C)(C)C)C(C)(C)C.N#CC
• 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: 19.791 ± 0.003 Å
• b: 17.329 ± 0.002 Å
• c: 12.511 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4290.8 ± 1.1 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0555
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for all reflections: 0.0771
• Weighted residual factors for all reflections included in the refinement: 0.0771
• Goodness-of-fit parameter for all reflections: 1.948
• Goodness-of-fit parameter for all reflections included in the refinement: 1.948
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No