Information card for entry 7007327

Structure parameters

• Formula: C21 H29 N3 Ni S2
• Calculated formula: C21 H29 N3 Ni S2
• SMILES: [Ni]1234Sc5ccccc5C[N]2(C)CC[N]3(C)CC[N]4(C)Cc2c(S1)cccc2
• 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: 18.32 ± 0.004 Å
• b: 7.583 ± 0.002 Å
• c: 15.183 ± 0.003 Å
• α: 90°
• β: 96.7 ± 0.03°
• γ: 90°
• Cell volume: 2094.8 ± 0.8 ų
• Cell temperature: 210 ± 2 K
• Ambient diffraction temperature: 210 ± 2 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: 0.1336
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.0956
• Weighted residual factors for all reflections included in the refinement: 0.127
• Goodness-of-fit parameter for all reflections included in the refinement: 0.972
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No