Information card for entry 1552821

Structure parameters

• Formula: C76.5 H87 Cl3 N8
• Calculated formula: C76.499 H86.998 Cl2.998 N8
• Title of publication: Main-Chain Zwitterionic Supramolecular Polymers Derived fromN-Heterocyclic Carbene‒Carbodiimide (NHC‒CDI) Adducts
• Authors of publication: Gallagher, Nolan M.; Zhukhovitskiy, Aleksandr V.; Nguyen, Hung V.-T.; Johnson, Jeremiah A.
• Journal of publication: Macromolecules
• Year of publication: 2018
• Journal volume: 51
• Journal issue: 8
• Pages of publication: 3006
• a: 12.787 ± 0.0006 Å
• b: 23.4658 ± 0.0009 Å
• c: 23.0659 ± 0.001 Å
• α: 90°
• β: 96.736 ± 0.003°
• γ: 90°
• Cell volume: 6873.3 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0969
• Residual factor for significantly intense reflections: 0.0854
• Weighted residual factors for significantly intense reflections: 0.2445
• Weighted residual factors for all reflections included in the refinement: 0.2549
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No