Information card for entry 4341916

Structure parameters

• Formula: C40 H39 N9 Zn
• Calculated formula: C40 H39 N9 Zn
• SMILES: [Zn]12(N(N=C([N]1=Nc1c(cc(cc1C)C)C)C#N)c1c(cc(cc1C)C)C)N(N=C(N=[N]2c1ccccc1)c1ccc(cc1)C)c1ccccc1
• Title of publication: Formazanate Ligands as Structurally Versatile, Redox-Active Analogues of β-Diketiminates in Zinc Chemistry.
• Authors of publication: Chang, Mu-Chieh; Roewen, Peter; Travieso-Puente, Raquel; Lutz, Martin; Otten, Edwin
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 1
• Pages of publication: 379 - 388
• a: 15.07 ± 0.004 Å
• b: 12.864 ± 0.003 Å
• c: 19.235 ± 0.005 Å
• α: 90°
• β: 104.01 ± 0.008°
• γ: 90°
• Cell volume: 3618 ± 1.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0467
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0799
• Weighted residual factors for all reflections included in the refinement: 0.0869
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No