Information card for entry 7150834

Structure parameters

• Formula: C17 H27 Cu F6 N3 O4
• Calculated formula: C17 H27 Cu F6 N3 O4
• SMILES: [Cu]12(OC(=O)C(F)(F)F)(OC(=O)C(F)(F)F)[N]3(CC[N]1([C@H]1[C@H]([N]2(CC3)C)CCCC1)C)C
• Title of publication: Investigation of macrocyclisation routes to 1,4,7-triazacyclononanes: efficient syntheses from 1,2-ditosylamides
• Authors of publication: Stones, Graham; Tripoli, Régis; McDavid, Colin L.; Roux-Duplâtre, Kewin; Kennedy, Alan R.; Sherrington, David C.; Gibson, Colin L.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2008
• Journal volume: 6
• Journal issue: 2
• Pages of publication: 374 - 384
• a: 8.3666 ± 0.0002 Å
• b: 15.4945 ± 0.0003 Å
• c: 16.3029 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2113.45 ± 0.08 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0701
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.063
• Weighted residual factors for all reflections included in the refinement: 0.0719
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No