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Information card for entry 7034609
Preview
| Coordinates | 7034609.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C44 H60 Ca N6 O2 |
|---|---|
| Calculated formula | C44 H60 Ca N6 O2 |
| SMILES | [Ca]12([O]3CCCC3)([O]3CCCC3)([N](=NN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)[N](=NN2c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C |
| Title of publication | 1,3-Bis(2,4,6-trimethylphenyl)triazenides of potassium, magnesium, calcium, and strontium. |
| Authors of publication | Kalden, Diana; Krieck, Sven; Görls, Helmar; Westerhausen, Matthias |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2015 |
| Journal volume | 44 |
| Journal issue | 17 |
| Pages of publication | 8089 - 8099 |
| a | 18.3905 ± 0.0002 Å |
| b | 13.2908 ± 0.0002 Å |
| c | 18.6905 ± 0.0002 Å |
| α | 90° |
| β | 114.468 ± 0.001° |
| γ | 90° |
| Cell volume | 4158.14 ± 0.1 Å3 |
| Cell temperature | 133 ± 2 K |
| Ambient diffraction temperature | 133 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0619 |
| Residual factor for significantly intense reflections | 0.0501 |
| Weighted residual factors for significantly intense reflections | 0.1184 |
| Weighted residual factors for all reflections included in the refinement | 0.1263 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301849 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
7034609.cif |
| 180052 | 2016-03-25 | cif/7/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/03/46. |
7034609.cif |
| 138757 | 2015-06-07 | cif/ Updating files of 7034604, 7034605, 7034606, 7034607, 7034608, 7034609, 7034610 Original log message: Adding full bibliography for 7034604--7034610.cif. |
7034609.cif |
| 134408 | 2015-03-26 | cif/ Adding structures of 7034604, 7034605, 7034606, 7034607, 7034608, 7034609, 7034610 via cif-deposit CGI script. |
7034609.cif |
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Users of the data should acknowledge the original authors of the
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