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Information card for entry 1558695
Preview
| Coordinates | 1558695.cif |
|---|---|
| Original paper (by DOI) | HTML |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 254687 (current) | 2020-07-31 | cif/ Adding structures of 1558695 via cif-deposit CGI script. |
1558695.cif |
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