Information card for entry 4038125

Structure parameters

• Common name: none
• Formula: C132 H204 Cl36 Cu12 N48 O49.66
• Calculated formula: C132 H204 Cl36 Cu12 N48 O49.664
• Title of publication: Synthesis of 12-Membered Tetra-aza Macrocyclic Pyridinophanes Bearing Electron-Withdrawing Groups.
• Authors of publication: Yepremyan, Akop; Mekhail, Magy A.; Niebuhr, Brian P.; Pota, Kristof; Sadagopan, Nishanth; Schwartz, Timothy M.; Green, Kayla N.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• Journal volume: 85
• Journal issue: 7
• Pages of publication: 4988 - 4998
• a: 26.405 ± 0.003 Å
• b: 29.054 ± 0.003 Å
• c: 13.1898 ± 0.0011 Å
• α: 90°
• β: 105.232 ± 0.003°
• γ: 90°
• Cell volume: 9763.4 ± 1.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.89 K
• Number of distinct elements: 6
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.0851
• Residual factor for significantly intense reflections: 0.0617
• Weighted residual factors for significantly intense reflections: 0.119
• Weighted residual factors for all reflections included in the refinement: 0.1309
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No