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Information card for entry 4112654
Preview
Coordinates | 4112654.cif |
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Original paper (by DOI) | HTML |
Formula | C8 Cl4 N2 |
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Calculated formula | C8 Cl4 N2 |
SMILES | c1(c(c(c(c(c1Cl)C#N)Cl)Cl)Cl)C#N |
Title of publication | Characterization of Complicated New Polymorphs of Chlorothalonil by X-ray Diffraction and Computer Crystal Structure Prediction |
Authors of publication | Maryjane Tremayne; Leanne Grice; James C. Pyatt; Colin C. Seaton; Benson M. Kariuki; Helen H. Y. Tsui; Sarah L. Price; Julian C. Cherryman |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2004 |
Journal volume | 126 |
Pages of publication | 7071 - 7081 |
a | 13.591 ± 0.002 Å |
b | 6.3033 ± 0.0009 Å |
c | 18.429 ± 0.003 Å |
α | 90° |
β | 109.448 ± 0.005° |
γ | 90° |
Cell volume | 1488.7 ± 0.4 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 3 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0793 |
Residual factor for significantly intense reflections | 0.0696 |
Weighted residual factors for significantly intense reflections | 0.1318 |
Weighted residual factors for all reflections included in the refinement | 0.1383 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.128 |
Diffraction radiation wavelength | 0.71069 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
178897 (current) | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/26. |
4112654.cif |
120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4112654.cif |
65063 | 2012-09-04 | cif/ Adding structures of 4112654 via cif-deposit CGI script. |
4112654.cif |
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Users of the data should acknowledge the original authors of the
structural data.