Information card for entry 1558695

Structure parameters

• Formula: C33 H60 Br1.24 Cl0.76 N2 O
• Calculated formula: C33 H60 Br1.241 Cl0.759 N2 O
• Title of publication: Deciphering the 3D Microstructures of a Doubly Charged Homopolymer through a Complementary Correlation of Monomer Crystallography and Polymer Powder X-ray Diffraction
• Authors of publication: Chen, Xi; Spiering, Glenn A.; Slebodnick, Carla; Long, Timothy E.; Moore, Robert B.
• Journal of publication: Macromolecules
• Year of publication: 2020
• a: 6.7054 ± 0.0001 Å
• b: 40.6996 ± 0.0009 Å
• c: 12.4989 ± 0.0003 Å
• α: 90°
• β: 93.864 ± 0.002°
• γ: 90°
• Cell volume: 3403.28 ± 0.12 ų
• Cell temperature: 100 ± 0.12 K
• Ambient diffraction temperature: 100 ± 0.12 K
• Number of distinct elements: 6
• 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: 0.0584
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1308
• Weighted residual factors for all reflections included in the refinement: 0.1354
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No