Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4511899
Preview
Coordinates | 4511899.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | theopylline 3,4-dihydroxybenzoic acid complex |
---|---|
Formula | C14 H14 N4 O6 |
Calculated formula | C14 H14 N4 O6 |
SMILES | O=C1N(C)C(=O)N(C)c2nc[nH]c12.O=C(O)c1cc(O)c(O)cc1 |
Title of publication | Synthon Hierarchies in Crystal Forms Composed of Theophylline and Hydroxybenzoic Acids: Cocrystal Screening via Solution-Mediated Phase Transformation |
Authors of publication | Bučar, Dejan-Krešimir; Henry, Rodger F.; Zhang, Geoff G. Z.; MacGillivray, Leonard R. |
Journal of publication | Crystal Growth & Design |
Year of publication | 2014 |
Journal volume | 14 |
Journal issue | 10 |
Pages of publication | 5318 |
a | 8.0694 ± 0.0012 Å |
b | 8.5782 ± 0.0013 Å |
c | 11.5578 ± 0.0017 Å |
α | 103.147 ± 0.002° |
β | 104.97 ± 0.002° |
γ | 105.358 ± 0.002° |
Cell volume | 706.7 ± 0.18 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0462 |
Residual factor for significantly intense reflections | 0.0351 |
Weighted residual factors for significantly intense reflections | 0.1028 |
Weighted residual factors for all reflections included in the refinement | 0.1202 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.81 |
Diffraction radiation wavelength | 0.71073 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/4511899.html
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.