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Information card for entry 1501547
Preview
Coordinates | 1501547.cif |
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Original paper (by DOI) | HTML |
Formula | C28 H40 N6 O4 |
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Calculated formula | C28 H40 N6 O4 |
SMILES | c1cc(ccn1)c1ccc(cc1)c1nc(nc(n1)N)N.OC(=O)CCCCCC.O=C(O)CCCCCC |
Title of publication | Engineering Homologous Molecular Organization in 2D and 3D. Cocrystallization of Pyridyl-Substituted Diaminotriazines with Alkanecarboxylic Acids |
Authors of publication | Adam Duong; Marc-André Dubois; Thierry Maris; Valérie Métivaud; Ji-Hyun Yi; Antonio Nanci; Alain Rochefort; Wuest,James D |
Journal of publication | The Journal of Physical Chemistry C |
Year of publication | 2011 |
Journal volume | 115 |
Pages of publication | 12908 - 12919 |
a | 50.606 ± 0.004 Å |
b | 7.9595 ± 0.0007 Å |
c | 14.0826 ± 0.0012 Å |
α | 90° |
β | 95.126 ± 0.004° |
γ | 90° |
Cell volume | 5649.8 ± 0.8 Å3 |
Cell temperature | 150 K |
Ambient diffraction temperature | 150 K |
Number of distinct elements | 4 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for all reflections | 0.1332 |
Residual factor for significantly intense reflections | 0.0597 |
Weighted residual factors for significantly intense reflections | 0.1367 |
Weighted residual factors for all reflections included in the refinement | 0.1703 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.006 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
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/1501547.html
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