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Information card for entry 4115813
Preview
Coordinates | 4115813.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C13 H20 O4 |
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Calculated formula | C13 H22 O4 |
SMILES | O1[C@@]2(CCC[C@](C2)(C(=O)O)C1(CC)CC)CO.O1[C@]2(CCC[C@@](C2)(C(=O)O)C1(CC)CC)CO |
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 | 7.678 ± 0.002 Å |
b | 7.864 ± 0.002 Å |
c | 11.841 ± 0.006 Å |
α | 100.27 ± 0.03° |
β | 92.28 ± 0.03° |
γ | 109.95 ± 0.02° |
Cell volume | 657.4 ± 0.4 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 | 0.2365 |
Residual factor for significantly intense reflections | 0.0623 |
Weighted residual factors for significantly intense reflections | 0.1138 |
Weighted residual factors for all reflections included in the refinement | 0.1627 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.915 |
Diffraction radiation wavelength | 0.71069 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4115813.html
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