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Information card for entry 7052714
Preview
| Coordinates | 7052714.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C11 H14 N4 O2 |
|---|---|
| Calculated formula | C11 H14 N4 O2 |
| SMILES | c1(cc[nH]n1)[C@H]1[C@H](c2cc[nH]n2)OC(C)(C)O1 |
| Title of publication | Synthesis, characterization and co-ordination chemistry of dioxolanedipyrazoles |
| Authors of publication | Jozak, Thomas; Sun, Yu; Thiel, Werner R. |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2011 |
| Journal volume | 35 |
| Journal issue | 10 |
| Pages of publication | 2114 |
| a | 7.7765 ± 0.0006 Å |
| b | 8.343 ± 0.0006 Å |
| c | 9.3377 ± 0.0008 Å |
| α | 91.786 ± 0.006° |
| β | 106.387 ± 0.007° |
| γ | 90.049 ± 0.006° |
| Cell volume | 580.9 ± 0.08 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0414 |
| Residual factor for significantly intense reflections | 0.0398 |
| Weighted residual factors for significantly intense reflections | 0.1049 |
| Weighted residual factors for all reflections included in the refinement | 0.1061 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301851 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure. |
7052714.cif |
| 180081 | 2016-03-26 | cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/27. |
7052714.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7052714.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7052714.cif |
| 28133 | 2011-10-13 | ../uploads/cif-deposit/cod/cif Adding structures of 7052714, 7052715, 7052716 via cif-deposit CGI script. |
7052714.cif |
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Users of the data should acknowledge the original authors of the
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