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Information card for entry 2311640
Preview
Coordinates | 2311640.cif |
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Original paper (by DOI) | HTML |
Common name | '2-(1-(4-Methoxy-phenyl)-1H-1,2,3-triazol-4-yl)pyridine' |
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Formula | C14 H12 N4 O |
Calculated formula | C14 H12 N4 O |
SMILES | O(c1ccc(n2nnc(c3ncccc3)c2)cc1)C |
Title of publication | Comparison of the structural motifs and packing arrangements of six novel derivatives and one polymorph of 2-(1-phenyl-1H-1,2,3-triazol-4-yl)pyridine. |
Authors of publication | Tawfiq, Kinaan M.; Miller, Gary J.; Al-Jeboori, Mohamad J; Fennell, Paul S.; Coles, Simon J.; Tizzard, Graham J.; Wilson, Claire; Potgieter, Herman |
Journal of publication | Acta crystallographica Section B, Structural science, crystal engineering and materials |
Year of publication | 2014 |
Journal volume | 70 |
Journal issue | Pt 2 |
Pages of publication | 379 - 389 |
a | 3.7837 ± 0.0004 Å |
b | 10.8502 ± 0.0016 Å |
c | 15.22 ± 0.0017 Å |
α | 109.226 ± 0.011° |
β | 97.056 ± 0.006° |
γ | 91.514 ± 0.009° |
Cell volume | 584.03 ± 0.13 Å3 |
Cell temperature | 100 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 4 |
Space group number | 1 |
Hermann-Mauguin space group symbol | P 1 |
Hall space group symbol | P 1 |
Residual factor for all reflections | 0.0734 |
Residual factor for significantly intense reflections | 0.0534 |
Weighted residual factors for significantly intense reflections | 0.1074 |
Weighted residual factors for all reflections included in the refinement | 0.1161 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.079 |
Diffraction radiation wavelength | 0.71075 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
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246067 (current) | 2019-12-26 | cif/ Adding structures of 2311634, 2311635, 2311636, 2311637, 2311638, 2311639, 2311640, 2311641 via cif-deposit CGI script. |
2311640.cif |
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Users of the data should acknowledge the original authors of the
structural data.