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Information card for entry 7224883
Preview
Coordinates | 7224883.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | β-D-mannose |
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Chemical name | β-D-mannopyranose |
Formula | C6 H12 O6 |
Calculated formula | C6 H12 O6 |
SMILES | [C@@H]1([C@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O |
Title of publication | Giant strain geared to transformable H-bonded network in compressed β-d-mannose. |
Authors of publication | Patyk, Ewa; Jenczak, Anna; Katrusiak, Andrzej |
Journal of publication | Physical chemistry chemical physics : PCCP |
Year of publication | 2016 |
Journal volume | 18 |
Journal issue | 16 |
Pages of publication | 11474 - 11479 |
a | 4.62 ± 0.003 Å |
b | 8.422 ± 0.005 Å |
c | 17.29 ± 0.03 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 672.7 ± 1.3 Å3 |
Cell temperature | 295 ± 2 K |
Ambient diffraction temperature | 295 ± 2 K |
Ambient diffracton pressure | 2100000 kPa |
Number of distinct elements | 3 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for all reflections | 0.0943 |
Residual factor for significantly intense reflections | 0.0614 |
Weighted residual factors for significantly intense reflections | 0.1129 |
Weighted residual factors for all reflections included in the refinement | 0.122 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.009 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
182798 (current) | 2016-05-06 | cif/ Updating files of 7224879, 7224880, 7224881, 7224882, 7224883, 7224884, 7224885, 7224886, 7224887, 7224888, 7224889 Original log message: Adding full bibliography for 7224879--7224889.cif. |
7224883.cif |
182009 | 2016-04-09 | cif/ Adding structures of 7224879, 7224880, 7224881, 7224882, 7224883, 7224884, 7224885, 7224886, 7224887, 7224888, 7224889 via cif-deposit CGI script. |
7224883.cif |
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Users of the data should acknowledge the original authors of the
structural data.