Information card for entry 7015635

Structure parameters

• Formula: C22 H20 F6 N12 O6 S2 Zn
• Calculated formula: C22 H20 F6 N12 O6 S2 Zn
• SMILES: S(=O)(=O)([O-])C(F)(F)F.[Zn]1234([n]5cccn5C(n5ccc[n]15)n1ccc[n]31)[n]1cccn1C(n1ccc[n]21)n1ccc[n]41.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Synthesis, characterization, crystal structure and preliminary reactivity behaviour of new heteropolytopic ligands based on the 1,3,5-triazine spacer and pyrazolyl, tris-pyrazolylmethyl and tris-pyrazolylethoxy bonding fragments.
• Authors of publication: Di Nicola, C.; Garau, F.; Marchetti, F.; Monari, M.; Pandolfo, L.; Pettinari, C.; Venzo, A.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 18
• Pages of publication: 4941 - 4953
• a: 7.9565 ± 0.0016 Å
• b: 9.891 ± 0.002 Å
• c: 10.939 ± 0.002 Å
• α: 68.19 ± 0.03°
• β: 83.31 ± 0.03°
• γ: 82.96 ± 0.03°
• Cell volume: 790.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2976
• Residual factor for significantly intense reflections: 0.1524
• Weighted residual factors for significantly intense reflections: 0.3195
• Weighted residual factors for all reflections included in the refinement: 0.3865
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No