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Information card for entry 7217872
Preview
| Coordinates | 7217872.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C44 H55 N17 O16 |
|---|---|
| Calculated formula | C44 H55 N17 O16 |
| SMILES | n1cn(c2c1N(C(=O)N(C2=O)C)C)C.n1cn(c2c1N(C(=O)N(C2=O)C)C)C.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.C(=O)(O)/C(=C/C(=O)O)C.N#CC |
| 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 | 44.164 ± 0.003 Å |
| b | 3.94516 ± 0.00019 Å |
| c | 27.676 ± 0.003 Å |
| α | 90° |
| β | 96.236 ± 0.008° |
| γ | 90° |
| Cell volume | 4793.6 ± 0.7 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.1003 |
| Residual factor for significantly intense reflections | 0.0951 |
| Weighted residual factors for significantly intense reflections | 0.2474 |
| Weighted residual factors for all reflections included in the refinement | 0.2544 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.82103 Å |
| Diffraction radiation type | synchrotron |
| 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. |
7217872.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. |
7217872.cif |
| 122699 | 2014-09-02 | cif/ Adding structures of 7217867, 7217868, 7217869, 7217870, 7217871, 7217872 via cif-deposit CGI script. |
7217872.cif |
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Users of the data should acknowledge the original authors of the
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