Information card for entry 4322675

Structure parameters

• Common name: 96123
• Formula: C22 H43 Cu F3 N5 O4 S
• Calculated formula: C22 H43 Cu F3 N5 O4 S
• 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: 19.7935 ± 0.0001 Å
• b: 10.111 ± 0.0002 Å
• c: 29.022 ± 0.0005 Å
• α: 90°
• β: 91.345 ± 0.001°
• γ: 90°
• Cell volume: 5806.63 ± 0.16 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• 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: 0.1366
• Residual factor for significantly intense reflections: 0.0739
• Weighted residual factors for all reflections: 0.177
• Weighted residual factors for significantly intense reflections: 0.1492
• Goodness-of-fit parameter for all reflections: 1.023
• Goodness-of-fit parameter for significantly intense reflections: 1.135
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No