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Information card for entry 1542455
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| Coordinates | 1542455.cif |
|---|---|
| Structure factors | 1542455.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-Anilino-5-methyl-1<i>H</i>-1,2,3-triazole-4-carbaldehyde |
|---|---|
| Formula | C10 H10 N4 O |
| Calculated formula | C10 H10 N4 O |
| SMILES | O=Cc1nnn(Nc2ccccc2)c1C |
| Title of publication | 1-Anilino-5-methyl-1<i>H</i>-1,2,3-triazole-4-carbaldehyde |
| Authors of publication | Cunha, Anna C.; Jordão, Alessandro K.; de Souza, Maria C. B. V.; Ferreira, Vitor F.; de Almeida, Maria C. B.; Wardell, James L.; Tiekink, Edward R. T. |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 1 |
| Pages of publication | x160038 |
| a | 10.2208 ± 0.0005 Å |
| b | 10.8693 ± 0.0006 Å |
| c | 18.1059 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2011.44 ± 0.16 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0757 |
| Residual factor for significantly intense reflections | 0.0467 |
| Weighted residual factors for significantly intense reflections | 0.123 |
| Weighted residual factors for all reflections included in the refinement | 0.1378 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181861 (current) | 2016-04-06 | hkl/ (antanas@echidna.ibt.lt) Adding IUCr specific svn headers to multiple entries in range 1. |
1542455.cif 1542455.hkl |
| 177502 | 2016-03-04 | cif/ Updating files of 1542455 Original log message: Adding full bibliography for 1542455.cif. |
1542455.cif 1542455.hkl |
| 176753 | 2016-02-19 | cif/1/54/ Fixing paper titles for structures from IUCrData journal. |
1542455.cif 1542455.hkl |
| 176511 | 2016-02-17 | cif/ hkl/ Adding structures of 1542455 via cif-deposit CGI script. |
1542455.cif 1542455.hkl |
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Users of the data should acknowledge the original authors of the
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