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Information card for entry 7217222
Preview
Coordinates | 7217222.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C16 H18 N2 O4 |
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Calculated formula | C16 H18 N2 O4 |
SMILES | c1ncc(cc1)C.C(=O)(O)/C=C/C(=O)O.c1ccc(cn1)C |
Title of publication | Melting point‒solubility‒structure correlations in multicomponent crystals containing fumaric or adipic acid |
Authors of publication | Batisai, Eustina; Ayamine, Alban; Kilinkissa, Ornella E. Y.; Báthori, Nikoletta B. |
Journal of publication | CrystEngComm |
Year of publication | 2014 |
Journal volume | 16 |
Journal issue | 43 |
Pages of publication | 9992 |
a | 9.805 ± 0.002 Å |
b | 4.8099 ± 0.001 Å |
c | 16.66 ± 0.003 Å |
α | 90° |
β | 98.91 ± 0.03° |
γ | 90° |
Cell volume | 776.2 ± 0.3 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 4 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0511 |
Residual factor for significantly intense reflections | 0.0382 |
Weighted residual factors for significantly intense reflections | 0.1054 |
Weighted residual factors for all reflections included in the refinement | 0.1125 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
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/7217222.html
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Users of the data should acknowledge the original authors of the
structural data.