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Information card for entry 7217221
Preview
Coordinates | 7217221.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C16 H18 N2 O4 |
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Calculated formula | C16 H18 N2 O4 |
SMILES | c1cc(ccn1)C.C(=O)(O)/C=C/C(=O)O.c1cc(ccn1)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 | 8.746 ± 0.0017 Å |
b | 7.217 ± 0.0014 Å |
c | 12.799 ± 0.003 Å |
α | 90° |
β | 92.68 ± 0.03° |
γ | 90° |
Cell volume | 807 ± 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 | 0.0558 |
Residual factor for significantly intense reflections | 0.0409 |
Weighted residual factors for significantly intense reflections | 0.1048 |
Weighted residual factors for all reflections included in the refinement | 0.114 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
180503 (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 7/21/72. |
7217221.cif |
126369 | 2014-11-06 | cif/ Updating files of 7217220, 7217221, 7217222, 7217223 Original log message: Adding full bibliography for 7217220--7217223.cif. |
7217221.cif |
120865 | 2014-07-29 | cif/ Adding structures of 7217220, 7217221, 7217222, 7217223 via cif-deposit CGI script. |
7217221.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.