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Information card for entry 2240898
Preview
Coordinates | 2240898.cif |
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Structure factors | 2240898.hkl |
Original paper (by DOI) | HTML |
Chemical name | 1-(4-Fluorophenyl)-4-(4-methoxyphenyl)-1<i>H</i>-1,2,3-triazole |
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Formula | C15 H12 F N3 O |
Calculated formula | C15 H12 F N3 O |
SMILES | Fc1ccc(n2nnc(c2)c2ccc(OC)cc2)cc1 |
Title of publication | Crystal structure of 1-(4-fluorophenyl)-4-(4-methoxyphenyl)-1<i>H</i>-1,2,3-triazole |
Authors of publication | Kumar, Balbir; Bhardwaj, Madhvi; Paul, Satya; Kant, Rajni; Gupta, Vivek K. |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2015 |
Journal volume | 71 |
Journal issue | 8 |
Pages of publication | o534 - o535 |
a | 5.6572 ± 0.0005 Å |
b | 7.3692 ± 0.0008 Å |
c | 15.5711 ± 0.0015 Å |
α | 79.202 ± 0.009° |
β | 81.159 ± 0.008° |
γ | 89.442 ± 0.008° |
Cell volume | 629.95 ± 0.11 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0886 |
Residual factor for significantly intense reflections | 0.0571 |
Weighted residual factors for significantly intense reflections | 0.1509 |
Weighted residual factors for all reflections included in the refinement | 0.1792 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
181908 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/08 |
2240898.cif 2240898.hkl |
139974 | 2015-07-04 | cif/ hkl/ Adding structures of 2240898 via cif-deposit CGI script. |
2240898.cif 2240898.hkl |
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Users of the data should acknowledge the original authors of the
structural data.