Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2108383
Preview
Coordinates | 2108383.cif |
---|---|
Structure factors | 2108383.hkl |
Original paper (by DOI) | HTML |
Formula | C15 H12 O9.5 |
---|---|
Calculated formula | C15 H12 O9.5 |
SMILES | O1[C@H]([C@H](O)C(=O)c2c(O)cc(O)cc12)c1cc(O)c(O)cc1.O.O.O |
Title of publication | Taxifolin tubes: crystal engineering and characteristics |
Authors of publication | Terekhov, Roman P.; Selivanova, Irina A.; Tyukavkina, Nonna A.; Shylov, Genadiy V.; Utenishev, Andrey N.; Porozov, Yuri B. |
Journal of publication | Acta Crystallographica Section B |
Year of publication | 2019 |
Journal volume | 75 |
Journal issue | 2 |
a | 23.2416 ± 0.0014 Å |
b | 5.2305 ± 0.0003 Å |
c | 25.4061 ± 0.0014 Å |
α | 90° |
β | 102.634 ± 0.005° |
γ | 90° |
Cell volume | 3013.7 ± 0.3 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 3 |
Space group number | 5 |
Hermann-Mauguin space group symbol | C 1 2 1 |
Hall space group symbol | C 2y |
Residual factor for all reflections | 0.1305 |
Residual factor for significantly intense reflections | 0.0705 |
Weighted residual factors for significantly intense reflections | 0.1635 |
Weighted residual factors for all reflections included in the refinement | 0.1903 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
218075 (current) | 2019-09-07 | cif/2: Fixing some Z values and formulae |
2108383.cif 2108383.hkl |
214143 | 2019-03-16 | cif/ hkl/ Adding structures of 2108383 via cif-deposit CGI script. |
2108383.cif 2108383.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.