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Information card for entry 4510852
Preview
Coordinates | 4510852.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C20 H24 N8 O8 |
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Calculated formula | C20 H24 N8 O8 |
SMILES | c1n(c2c(n1)N(C(=O)N(C2=O)C)C)C.c1n(c2c(n1)N(C(=O)N(C2=O)C)C)C.C(=O)(/C=C\C(=O)O)O |
Title of publication | Importance of Solvent Selection for Stoichiometrically Diverse Cocrystal Systems: Caffeine/Maleic Acid 1:1 and 2:1 Cocrystals |
Authors of publication | Leyssens, Tom; Springuel, Geraldine; Montis, Riccardo; Candoni, Nadine; Veesler, Stéphane |
Journal of publication | Crystal Growth & Design |
Year of publication | 2012 |
Journal volume | 12 |
Journal issue | 3 |
Pages of publication | 1520 - 1530 |
a | 13.1974 ± 0.0003 Å |
b | 6.9662 ± 0.0002 Å |
c | 26.2816 ± 0.0008 Å |
α | 90° |
β | 97.847 ± 0.001° |
γ | 90° |
Cell volume | 2393.59 ± 0.11 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 4 |
Space group number | 7 |
Hermann-Mauguin space group symbol | P 1 c 1 |
Hall space group symbol | P -2yc |
Residual factor for all reflections | 0.2037 |
Residual factor for significantly intense reflections | 0.0973 |
Weighted residual factors for significantly intense reflections | 0.2465 |
Weighted residual factors for all reflections included in the refinement | 0.3191 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Duplicate of | 4505575 |
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/4510852.html
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Users of the data should acknowledge the original authors of the
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