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Information card for entry 1501644
Preview
Coordinates | 1501644.cif |
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Original paper (by DOI) | HTML |
Formula | C17 H26 N6 O2 |
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Calculated formula | C17 H26 N6 O2 |
SMILES | n1c(nc(nc1N)c1cccnc1)N.OC(=O)CCCCCCCC |
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 | 10.3277 ± 0.0019 Å |
b | 13.405 ± 0.002 Å |
c | 13.648 ± 0.002 Å |
α | 92.13 ± 0.011° |
β | 106.824 ± 0.012° |
γ | 95.885 ± 0.012° |
Cell volume | 1794.6 ± 0.5 Å3 |
Cell temperature | 150 K |
Ambient diffraction temperature | 150 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.1584 |
Residual factor for significantly intense reflections | 0.087 |
Weighted residual factors for significantly intense reflections | 0.2091 |
Weighted residual factors for all reflections included in the refinement | 0.2563 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.004 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
256941 (current) | 2020-10-02 | cif/1/50/ Updated values of the _geom_bond_atom_site_label_* data items in entries 1501546-1501551, 1501644 to establish relationships between loop packets from different data loops. |
1501644.cif |
176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1501644.cif |
120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1501644.cif |
35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1501644.cif |
32896 | 2012-02-11 | ../uploads/cif-deposit/cod/cif Adding structures of 1501644 via cif-deposit CGI script. |
1501644.cif |
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Users of the data should acknowledge the original authors of the
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