Information card for entry 7007332

Structure parameters

• Formula: C98 H130 B2 N6 Ni S2
• Calculated formula: C98 H130 B2 N6 Ni S2
• 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: 14.095 ± 0.003 Å
• b: 15.097 ± 0.003 Å
• c: 23.64 ± 0.005 Å
• α: 89.52 ± 0.03°
• β: 75.64 ± 0.03°
• γ: 65.07 ± 0.03°
• Cell volume: 4393 ± 2 ų
• Cell temperature: 210 ± 2 K
• Ambient diffraction temperature: 210 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1378
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.0853
• Weighted residual factors for all reflections included in the refinement: 0.1063
• Goodness-of-fit parameter for all reflections included in the refinement: 0.808
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No