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Information card for entry 4504977
Preview
| Coordinates | 4504977.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 4,4'-di(morpholin-1-yl)azoxyfurazan |
|---|---|
| Chemical name | 4-{4-[(E)-(4-morpholin-4-yl-1,2,5-oxadiazol-3-yl)diazenyl]- 1,2,5-oxadiazol-3-yl}morpholine |
| Formula | C12 H16 N8 O5 |
| Calculated formula | C12 H16 N8 O5 |
| SMILES | c1(nonc1N(=O)=Nc1nonc1N1CCOCC1)N1CCOCC1 |
| Title of publication | Computer Simulation of Crystal Structure for Three Furazan Derivatives |
| Authors of publication | Averkiev, Boris B.; Antipin, Mikhail Yu.; Sheremetev, Aleksey B.; Timofeeva, Tatiana V. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2005 |
| Journal volume | 5 |
| Journal issue | 2 |
| Pages of publication | 631 |
| a | 6.7202 ± 0.0014 Å |
| b | 8.4002 ± 0.0017 Å |
| c | 13.938 ± 0.003 Å |
| α | 94.599 ± 0.017° |
| β | 101.385 ± 0.016° |
| γ | 94.682 ± 0.016° |
| Cell volume | 765 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0763 |
| Residual factor for significantly intense reflections | 0.0428 |
| Weighted residual factors for significantly intense reflections | 0.098 |
| Weighted residual factors for all reflections included in the refinement | 0.1052 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.929 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179584 (current) | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/49. |
4504977.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4504977.cif |
| 50088 | 2012-03-31 | ../uploads/cif-deposit/cod/cif Adding structures of 4504977 via cif-deposit CGI script. |
4504977.cif |
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Users of the data should acknowledge the original authors of the
structural data.