Information card for entry 7126636

Structure parameters

• Formula: C15.62 H35.5 I2 N5 O1.62
• Calculated formula: C15.625 H35.5 I2 N5 O1.625
• 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: 16.5537 ± 0.0009 Å
• b: 18.04 ± 0.0009 Å
• c: 15.0137 ± 0.0007 Å
• α: 90°
• β: 97.514 ± 0.002°
• γ: 90°
• Cell volume: 4445 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0307
• Residual factor for significantly intense reflections: 0.0258
• Weighted residual factors for significantly intense reflections: 0.0532
• Weighted residual factors for all reflections included in the refinement: 0.056
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.7288 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No