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Information card for entry 7111673
Preview
| Coordinates | 7111673.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H14 O10 |
|---|---|
| Calculated formula | C12 H14 O10 |
| Title of publication | Selective transformation pathways between crystalline forms of an organic material established from powder X-ray diffraction analysis |
| Authors of publication | Fujii, Kotaro; Ashida, Yasunari; Uekusa, Hidehiro; Guo, Fang; Harris, Kenneth D. M. |
| Journal of publication | Chemical Communications |
| Year of publication | 2010 |
| Journal volume | 46 |
| Journal issue | 24 |
| Pages of publication | 4264 - 4266 |
| a | 3.886 ± 0.0003 Å |
| b | 11.024 ± 0.0009 Å |
| c | 15.914 ± 0.0013 Å |
| α | 89.827 ± 0.002° |
| β | 88.318 ± 0.002° |
| γ | 89.997 ± 0.002° |
| Cell volume | 681.45 ± 0.09 Å3 |
| Cell temperature | 93 ± 2 K |
| Ambient diffraction temperature | 93 ± 2 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 | 0.0479 |
| Residual factor for significantly intense reflections | 0.0453 |
| Weighted residual factors for significantly intense reflections | 0.1056 |
| Weighted residual factors for all reflections included in the refinement | 0.1069 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.185 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7111673.cif |
| 180230 | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/16. |
7111673.cif |
| 96727 | 2014-01-29 | cif/ Adding structures of 7111673 via cif-deposit CGI script. |
7111673.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
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Users of the data should acknowledge the original authors of the
structural data.