Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7217220
Preview
Coordinates | 7217220.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C18 H24 N2 O4 |
---|---|
Calculated formula | C18 H24 N2 O4 |
SMILES | c1cncc(c1)C.C(=O)(O)CCCCC(=O)O.c1c(cccn1)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 | 5.4732 ± 0.0011 Å |
b | 14.309 ± 0.003 Å |
c | 11.659 ± 0.002 Å |
α | 90° |
β | 99.48 ± 0.03° |
γ | 90° |
Cell volume | 900.6 ± 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/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0671 |
Residual factor for significantly intense reflections | 0.0461 |
Weighted residual factors for significantly intense reflections | 0.116 |
Weighted residual factors for all reflections included in the refinement | 0.1292 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
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. |
7217220.cif |
126369 | 2014-11-06 | cif/ Updating files of 7217220, 7217221, 7217222, 7217223 Original log message: Adding full bibliography for 7217220--7217223.cif. |
7217220.cif |
120865 | 2014-07-29 | cif/ Adding structures of 7217220, 7217221, 7217222, 7217223 via cif-deposit CGI script. |
7217220.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.