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Information card for entry 4304931
Preview
| Coordinates | 4304931.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | ((1,3-bis(3,5,3'',5''-tetramethyl-1,1':3';1''-terphenyl-2')) (triazenido-N,N'))potassium |
|---|---|
| Formula | C88 H84 K2 N6 |
| Calculated formula | C88 H84 K2 N6 |
| SMILES | [K]123[N](=N[N]14c1c(cccc1c1cc(cc(c1)C)C)c1cc(cc(c1)C)C)(c1c(cccc1c1cc(cc(c1)C)C)c1cc(cc(c1)C)C)[K]14[N]3(=N[N]12c1c(cccc1c1cc(cc(c1)C)C)c1cc(cc(c1)C)C)c1c(cccc1c1cc(cc(c1)C)C)c1cc(cc(c1)C)C |
| Title of publication | Isostructural Potassium and Thallium Salts of Sterically Crowded Triazenes: A Structural and Computational Study |
| Authors of publication | Hyui Sul Lee; Sven-Oliver Hauber; Denis Vinduš; Mark Niemeyer |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2008 |
| Journal volume | 47 |
| Pages of publication | 4401 - 4412 |
| a | 25.281 ± 0.005 Å |
| b | 13.6319 ± 0.0015 Å |
| c | 24.677 ± 0.004 Å |
| α | 90° |
| β | 118.972 ± 0.012° |
| γ | 90° |
| Cell volume | 7440 ± 2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.1044 |
| Residual factor for significantly intense reflections | 0.0402 |
| Weighted residual factors for significantly intense reflections | 0.079 |
| Weighted residual factors for all reflections included in the refinement | 0.0883 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.697 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 187017 (current) | 2016-10-07 | Fixing some Z values and formulae in K compounds. |
4304931.cif |
| 179087 | 2016-03-22 | cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/49. |
4304931.cif |
| 171491 | 2015-12-13 | cif/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_systematic tag values in multiple entries in range 4. |
4304931.cif |
| 120081 | 2014-07-12 | Adding DOIs to range 4/30 structures. | 4304931.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4304931.cif |
| 1163 | 2010-05-11 | cif/4/: committing data from the Inorg-Chem-2008_01-12/ deposition. | 4304931.cif |
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