Information card for entry 7007331

Structure parameters

• Formula: C39 H70 Cl2 N6 O9 S2 Zn
• Calculated formula: C39 H66 Cl2 N6 O9 S2 Zn
• SMILES: [Zn]1234Sc5c6cc(cc5C[N]2(C)CC[N]3(C)CC[N]4(C)Cc2c(S1)c(cc(c2)C(C)(C)C)C[NH+](C)CCN(C)CC[NH+](C)C6)C(C)(C)C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].CO
• Title of publication: Preparation and characterization of mononuclear Co, Ni, and Zn complexes of dinucleating macrocyclic hexaaza-dithiophenolate ligands and their open-chain derivatives.
• Authors of publication: Fritz, Thorsten; Steinfeld, Gunther; Käss, Steffen; Kersting, Berthold
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 31
• Pages of publication: 3812 - 3821
• a: 14.27 ± 0.003 Å
• b: 16.937 ± 0.003 Å
• c: 19.708 ± 0.004 Å
• α: 90°
• β: 94.15 ± 0.03°
• γ: 90°
• Cell volume: 4750.8 ± 1.6 ų
• Cell temperature: 210 ± 2 K
• Ambient diffraction temperature: 210 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0775
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.1528
• Weighted residual factors for all reflections included in the refinement: 0.1657
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No