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Information card for entry 4517260
Preview
Coordinates | 4517260.cif |
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Structure factors | 4517260.hkl |
Original paper (by DOI) | HTML |
Common name | 6,6'-(pyridine-2,6-diyl)bis(1,3,5-triazine-2,4-diamine) methanol solvate |
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Chemical name | 6,6'-(pyridine-2,6-diyl)bis(1,3,5-triazine-2,4-diamine) methanol solvate |
Formula | C13 H19 N11 O2 |
Calculated formula | C13 H19 N11 O2 |
SMILES | c1(nc(ccc1)c1nc(nc(n1)N)N)c1nc(nc(n1)N)N.OC.OC |
Title of publication | Molecular Organization in Crystals of Bis(diaminotriazinyl)- Substituted Derivatives of Benzene, Pyridine, and Pyrazine |
Authors of publication | Adam Duong; Sanil Rajak; Alexandre A. Tremblay; Thierry Maris; James D. Wuest |
Journal of publication | Crystal growth and Design |
Year of publication | 2019 |
Journal volume | 19 |
Pages of publication | 1299 |
a | 8.8984 ± 0.0004 Å |
b | 17.106 ± 0.0007 Å |
c | 10.7576 ± 0.0004 Å |
α | 90° |
β | 91.727 ± 0.002° |
γ | 90° |
Cell volume | 1636.74 ± 0.12 Å3 |
Cell temperature | 150 K |
Ambient diffraction temperature | 150 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 | 0.0484 |
Residual factor for significantly intense reflections | 0.0462 |
Weighted residual factors for significantly intense reflections | 0.122 |
Weighted residual factors for all reflections included in the refinement | 0.1247 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.34139 Å |
Diffraction radiation type | GaKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4517260.html
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