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Information card for entry 4115815
Preview
| Coordinates | 4115815.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H20 O5 |
|---|---|
| Calculated formula | C13 H20 O5 |
| Title of publication | Tubular Hydrogen-Bonded Networks Sustained by Water Molecules |
| Authors of publication | Héctor Carrasco; Concepción Foces-Foces; Cirilo Pérez; Matías L. Rodríguez; Julio D. Martín |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2001 |
| Journal volume | 123 |
| Pages of publication | 11970 - 11981 |
| a | 7.812 ± 0.001 Å |
| b | 8.015 ± 0.001 Å |
| c | 11.023 ± 0.001 Å |
| α | 73.79 ± 0.007° |
| β | 79.72 ± 0.007° |
| γ | 68.35 ± 0.007° |
| Cell volume | 613.79 ± 0.13 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0521 |
| Residual factor for significantly intense reflections | 0.0381 |
| Weighted residual factors for significantly intense reflections | 0.098 |
| Weighted residual factors for all reflections included in the refinement | 0.1051 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4115815.cif |
| 178929 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/58. |
4115815.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4115815.cif |
| 69543 | 2012-12-20 | cif/ Adding structures of 4115815 via cif-deposit CGI script. |
4115815.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.