Information card for entry 4322677

Structure parameters

• Common name: 95123
• Formula: C21 H40 Cu F6 N4 O7 S2
• Calculated formula: C21 H40 Cu F6 N4 O7 S2
• SMILES: [Cu]123([N]4(CC[N]1(CC[N]2(CC4)C(C)C)C(C)C)CCNC(C(C)(C)C)=[O]3)OS(=O)(=O)C(F)(F)F.O=S(=O)([O-])C(F)(F)F
• Title of publication: Synthesis and Copper Coordination Chemistry of Hindered 1,4,7-Triazacyclononane Ligands with Amide Appendages
• Authors of publication: Lisa M. Berreau; Jason A. Halfen; Victor G. Young; William B. Tolman
• Journal of publication: Inorganic Chemistry
• Year of publication: 1998
• Journal volume: 37
• Pages of publication: 1091 - 1098
• a: 39.7028 ± 0.0004 Å
• b: 39.7028 ± 0.0004 Å
• c: 10.4657 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 14287 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0637
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for all reflections: 0.1176
• Weighted residual factors for significantly intense reflections: 0.1087
• Goodness-of-fit parameter for all reflections: 1.147
• Goodness-of-fit parameter for significantly intense reflections: 1.185
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No