Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7217871
Preview
Coordinates | 7217871.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C21 H26 N8 O8 |
---|---|
Calculated formula | C21 H26 N8 O8 |
SMILES | n1cn(c2c1N(C(=O)N(C2=O)C)C)C.n1cn(c2c1N(C(=O)N(C2=O)C)C)C.C(=O)(O)C(=C\C(=O)O)\C |
Title of publication | Solution cocrystallization, an effective tool to explore the variety of cocrystal systems: caffeine/dicarboxylic acid cocrystals |
Authors of publication | Leyssens, T.; Tumanova, N.; Robeyns, K.; Candoni, N.; Veesler, S. |
Journal of publication | CrystEngComm |
Year of publication | 2014 |
Journal volume | 16 |
Journal issue | 41 |
Pages of publication | 9603 |
a | 7.9317 ± 0.0006 Å |
b | 8.2797 ± 0.0002 Å |
c | 20.4795 ± 0.0015 Å |
α | 89.975 ± 0.006° |
β | 83.335 ± 0.006° |
γ | 61.808 ± 0.006° |
Cell volume | 1175.1 ± 0.15 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 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 | 0.0704 |
Residual factor for significantly intense reflections | 0.0651 |
Weighted residual factors for significantly intense reflections | 0.1626 |
Weighted residual factors for all reflections included in the refinement | 0.1662 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.126 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
180509 (current) | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/78. |
7217871.cif |
124693 | 2014-10-06 | cif/ Updating files of 7217867, 7217868, 7217869, 7217870, 7217871, 7217872 Original log message: Adding full bibliography for 7217867--7217872.cif. |
7217871.cif |
122699 | 2014-09-02 | cif/ Adding structures of 7217867, 7217868, 7217869, 7217870, 7217871, 7217872 via cif-deposit CGI script. |
7217871.cif |
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.