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Information card for entry 7015637
Preview
| Coordinates | 7015637.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C11 H12 N6 O |
|---|---|
| Calculated formula | C11 H12 N6 O |
| SMILES | n1(nccc1)C(n1nccc1)(n1nccc1)CO |
| Title of publication | Synthesis, characterization, crystal structure and preliminary reactivity behaviour of new heteropolytopic ligands based on the 1,3,5-triazine spacer and pyrazolyl, tris-pyrazolylmethyl and tris-pyrazolylethoxy bonding fragments. |
| Authors of publication | Di Nicola, C.; Garau, F.; Marchetti, F.; Monari, M.; Pandolfo, L.; Pettinari, C.; Venzo, A. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2011 |
| Journal volume | 40 |
| Journal issue | 18 |
| Pages of publication | 4941 - 4953 |
| a | 19.6841 ± 0.0011 Å |
| b | 11.6982 ± 0.0006 Å |
| c | 12.5672 ± 0.0007 Å |
| α | 90° |
| β | 125.612 ± 0.001° |
| γ | 90° |
| Cell volume | 2352.6 ± 0.2 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.048 |
| Residual factor for significantly intense reflections | 0.0441 |
| Weighted residual factors for significantly intense reflections | 0.1186 |
| Weighted residual factors for all reflections included in the refinement | 0.1229 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202017 (current) | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7015637.cif |
| 179860 | 2016-03-25 | cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/56. |
7015637.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7015637.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7015637.cif |
| 21209 | 2011-06-21 | ../uploads/cif-deposit/cod/cif Adding structures of 7015634, 7015635, 7015636, 7015637 via cif-deposit CGI script. |
7015637.cif |
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