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Information card for entry 2242935
Preview
Coordinates | 2242935.cif |
---|---|
Structure factors | 2242935.hkl |
Original paper (by DOI) | HTML |
Chemical name | (<i>E</i>)-2-Chloro-5-{[2-(2,4-dinitrophenyl)hydrazin-1-ylidene]methyl}phenol acetonitrile hemisolvate |
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Formula | C14 H10.5 Cl N4.5 O5 |
Calculated formula | C14 H10.5 Cl N4.5 O5 |
Title of publication | Crystal structure and DFT study of (<i>E</i>)-2-chloro-4-{[2-(2,4-dinitrophenyl)hydrazin-1-ylidene]methyl}phenol acetonitrile hemisolvate |
Authors of publication | Dege, Necmi; Faizi, Md. Serajul Haque; Doğan, Onur Erman; Ağar, Erbil; Golenya, Irina A. |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2019 |
Journal volume | 75 |
Journal issue | 6 |
Pages of publication | 770 - 773 |
a | 12.0614 ± 0.0011 Å |
b | 9.696 ± 0.0006 Å |
c | 26.688 ± 0.002 Å |
α | 90° |
β | 99.619 ± 0.007° |
γ | 90° |
Cell volume | 3077.2 ± 0.4 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 5 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for all reflections | 0.1402 |
Residual factor for significantly intense reflections | 0.0574 |
Weighted residual factors for significantly intense reflections | 0.1115 |
Weighted residual factors for all reflections included in the refinement | 0.1366 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.93 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
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215133 (current) | 2019-05-14 | cif/ hkl/ Adding structures of 2242935 via cif-deposit CGI script. |
2242935.cif 2242935.hkl |
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Users of the data should acknowledge the original authors of the
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