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Information card for entry 4509828
Preview
| Coordinates | 4509828.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H27 O8 |
|---|---|
| Calculated formula | C24 H27 O8 |
| Title of publication | Generation of Square-Shaped Cyclic Dimers vs Zigzag Hydrogen-Bonding Networks and Pseudoconformational Polymorphism of Tethered Benzoic Acids |
| Authors of publication | Kohmoto, Shigeo; Kuroda, Yu; Kishikawa, Keiki; Masu, Hyuma; Azumaya, Isao |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2009 |
| Journal volume | 9 |
| Journal issue | 12 |
| Pages of publication | 5017 |
| a | 5.4919 ± 0.0006 Å |
| b | 12.5958 ± 0.0013 Å |
| c | 17.2079 ± 0.0018 Å |
| α | 71.111 ± 0.001° |
| β | 86.297 ± 0.001° |
| γ | 85.83 ± 0.001° |
| Cell volume | 1122.2 ± 0.2 Å3 |
| Cell temperature | 200 K |
| Ambient diffraction temperature | 200 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0552 |
| Residual factor for significantly intense reflections | 0.0414 |
| Weighted residual factors for significantly intense reflections | 0.1071 |
| Weighted residual factors for all reflections included in the refinement | 0.1181 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4509828.cif |
| 179634 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/98. |
4509828.cif |
| 97514 | 2014-01-29 | cif/ Adding structures of 4509826, 4509827, 4509828, 4509829, 4509830 via cif-deposit CGI script. |
4509828.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
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.
Users of the data should acknowledge the original authors of the
structural data.