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Information card for entry 7218905
Preview
Coordinates | 7218905.cif |
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Original paper (by DOI) | HTML |
Formula | C10 H11 Cl N6 O |
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Calculated formula | C10 H11 Cl N6 O |
SMILES | Clc1ccc(Nn2nnc(C(=O)NN)c2C)cc1 |
Title of publication | Crystallographic and computational study of 1-(arylamino)-1,2,3-triazole-4-carbohydrazides |
Authors of publication | Seth, Saikat Kumar; Lee, Vannajan Sanghiran; Yana, Janchai; Zain, Sharifuddin M.; Cunha, Anna C.; Ferreira, Vitor F.; Jordão, Alessandro K.; de Souza, Maria C. B. V.; Wardell, Solange M. S. V.; Wardell, James L.; Tiekink, Edward R. T. |
Journal of publication | CrystEngComm |
Year of publication | 2015 |
Journal volume | 17 |
Journal issue | 11 |
Pages of publication | 2255 |
a | 11.4176 ± 0.0004 Å |
b | 7.2174 ± 0.0002 Å |
c | 29.6018 ± 0.001 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2439.35 ± 0.14 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 2 K |
Number of distinct elements | 5 |
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 | 0.0697 |
Residual factor for significantly intense reflections | 0.0416 |
Weighted residual factors for significantly intense reflections | 0.0951 |
Weighted residual factors for all reflections included in the refinement | 0.1067 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7218905.html
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