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Information card for entry 2240121
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| Coordinates | 2240121.cif |
|---|---|
| Structure factors | 2240121.hkl |
| Original IUCr paper | HTML |
| Chemical name | (2<i>E</i>)-<i>N</i>-Methyl-2-(2-oxo-1,2-dihydroacenaphthylen-1-ylidene)hydrazinecarbothioamide |
|---|---|
| Formula | C14 H11 N3 O S |
| Calculated formula | C14 H11 N3 O S |
| SMILES | S=C(N/N=C\1c2c3c(C1=O)cccc3ccc2)NC |
| Title of publication | Crystal structure of (2<i>E</i>)-<i>N</i>-methyl-2-(2-oxo-1,2-dihydroacenaphthylen-1-ylidene)hydrazinecarbothioamide |
| Authors of publication | Vimala, G.; Govindaraj, J.; Haribabu, J.; Karvembu, R.; SubbiahPandi, A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 11 |
| Pages of publication | 415 - 417 |
| a | 6.111 ± 0.0006 Å |
| b | 10.0547 ± 0.0011 Å |
| c | 21.497 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1320.9 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0547 |
| Residual factor for significantly intense reflections | 0.0354 |
| Weighted residual factors for significantly intense reflections | 0.0877 |
| Weighted residual factors for all reflections included in the refinement | 0.0997 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.986 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181901 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/01 |
2240121.cif 2240121.hkl |
| 181321 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/01. |
2240121.cif 2240121.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240121.cif 2240121.hkl |
| 125902 | 2014-10-26 | cif/ hkl/ Adding structures of 2240121 via cif-deposit CGI script. |
2240121.cif 2240121.hkl |
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Users of the data should acknowledge the original authors of the
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