Information card for entry 7126634

Structure parameters

• Formula: C17 H39 Br F12 N6 P2
• Calculated formula: C17 H39 Br F12 N6 P2
• SMILES: [Br-].C1C[NH+](CCN2CC[NH+](CC[NH+](CCN1C)CC2)C)C.C(#N)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: An ethylene cross-bridged pentaazamacrocycle and its Cu²⁺ complex: constrained ligand topology and excellent kinetic stability.
• Authors of publication: Shircliff, Anthony D.; Burke, Benjamin P.; Davilla, Dustin J.; Burgess, Gwendolyn E.; Okorocha, Faith A.; Shrestha, Alina; Allbritton, Elisabeth M. A.; Nguyen, Phillip T.; Lamar, Rachael L.; Jones, Donald G.; Gorbet, Michael-Joseph; Allen, Michael B.; Eze, John I.; Fernandez, Andrea T.; Ramirez, Daniel; Archibald, Stephen J.; Prior, Timothy J.; Krause, Jeanette A.; Oliver, Allen G.; Hubin, Timothy J.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 54
• Pages of publication: 7519 - 7522
• a: 7.9823 ± 0.0008 Å
• b: 13.9805 ± 0.0014 Å
• c: 24.662 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2752.2 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0486
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.1072
• Weighted residual factors for all reflections included in the refinement: 0.1105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No