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Information card for entry 7217869
Preview
Coordinates | 7217869.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C21 H26 N8 O8 |
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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)/C(=O)O |
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 | 7.6414 ± 0.0006 Å |
b | 15.7487 ± 0.0009 Å |
c | 39.13 ± 0.003 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 4709 ± 0.6 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 4 |
Space group number | 61 |
Hermann-Mauguin space group symbol | P b c a |
Hall space group symbol | -P 2ac 2ab |
Residual factor for all reflections | 0.0857 |
Residual factor for significantly intense reflections | 0.0503 |
Weighted residual factors for significantly intense reflections | 0.1264 |
Weighted residual factors for all reflections included in the refinement | 0.1469 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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