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Information card for entry 2300557
Preview
Coordinates | 2300557.cif |
---|---|
Structure factors | 2300557.hkl |
Original paper (by DOI) | HTML |
Chemical name | sucrose |
---|---|
Formula | C12 H22 O11 |
Calculated formula | C12 H22 O11 |
SMILES | O1[C@H](O[C@@]2(O[C@@H]([C@@H](O)[C@@H]2O)CO)CO)[C@H](O)[C@@H](O)[C@@H]([C@H]1CO)O |
Title of publication | Reliable structural data from Rietveld refinements <i>via</i> restraint consistency |
Authors of publication | Dmitrienko, Artem O.; Bushmarinov, Ivan S. |
Journal of publication | Journal of Applied Crystallography |
Year of publication | 2015 |
Journal volume | 48 |
Journal issue | 6 |
a | 7.763 ± 0.0001 Å |
b | 8.7109 ± 0.0001 Å |
c | 10.8701 ± 0.0001 Å |
α | 90° |
β | 102.937 ± 0.001° |
γ | 90° |
Cell volume | 716.407 ± 0.014 Å3 |
Cell temperature | 298 K |
Ambient diffraction temperature | 298 K |
Number of distinct elements | 3 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0823 |
Residual factor for significantly intense reflections | 0.0411 |
Weighted residual factors for significantly intense reflections | 0.092 |
Weighted residual factors for all reflections included in the refinement | 0.11 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.971 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
181919 (current) | 2016-04-06 | hkl/2/30/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/30/05 |
2300557.cif 2300557.hkl |
169912 | 2015-10-31 | cif/ hkl/ Adding structures of 2300557 via cif-deposit CGI script. |
2300557.cif 2300557.hkl |
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Users of the data should acknowledge the original authors of the
structural data.