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Information card for entry 7227839
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| Coordinates | 7227839.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 1,4-Dinitro-1,3-butadiene 1,4-Dioxane (1/1) solvate |
|---|---|
| Formula | C8 H12 N2 O6 |
| Calculated formula | C8 H12 N2 O6 |
| SMILES | C1OCCOC1.O=N(=O)/C=C/C=C/N(=O)=O |
| Title of publication | π–hole interactions at work: crystal engineering with nitro-derivatives |
| Authors of publication | Bauzá, Antonio; Sharko, Anastasiya V.; Senchyk, Ganna A.; Rusanov, Eduard B.; Frontera, Antonio; Domasevitch, Kostiantyn V. |
| Journal of publication | CrystEngComm |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 14 |
| Pages of publication | 1933 |
| a | 8.3219 ± 0.0007 Å |
| b | 5.2142 ± 0.0004 Å |
| c | 12.3799 ± 0.0013 Å |
| α | 90° |
| β | 90.819 ± 0.012° |
| γ | 90° |
| Cell volume | 537.13 ± 0.08 Å3 |
| Cell temperature | 213 ± 2 K |
| Ambient diffraction temperature | 213 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0383 |
| Residual factor for significantly intense reflections | 0.0301 |
| Weighted residual factors for significantly intense reflections | 0.0827 |
| Weighted residual factors for all reflections included in the refinement | 0.086 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 288505 (current) | 2023-12-22 | Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data name replacement file from cod-tools revision 9880. This change affected only the misspelt variants of the '_iucr_refine_instructions_details' data name. |
7227839.cif |
| 195032 | 2017-04-05 | cif/ Updating files of 7227838, 7227839, 7227840, 7227841 Original log message: Adding full bibliography for 7227838--7227841.cif. |
7227839.cif |
| 194215 | 2017-03-14 | cif/ Adding structures of 7227838, 7227839, 7227840, 7227841 via cif-deposit CGI script. |
7227839.cif |
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Users of the data should acknowledge the original authors of the
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