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Information card for entry 4342068
Preview
| Coordinates | 4342068.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C66 H86 Ca N12 |
|---|---|
| Calculated formula | C66 H86 Ca N12 |
| SMILES | [Ca]1234([n]5n(C(=N6N1C(=C(C=6C)C)C)n1[n]2c(c(c1C)C)C)c(c(c5C)C)C)[n]1n(C(=N2N3C(=C(C=2C)C)C)n2[n]4c(c(c2C)C)C)c(c(c1C)C)C.c1ccccc1C.c1ccccc1C.c1ccccc1C.c1ccccc1C |
| Title of publication | Tris(pyrazolyl)methanides of the Alkaline Earth Metals: Influence of the Substitution Pattern on Stability and Degradation. |
| Authors of publication | Müller, Christoph; Koch, Alexander; Görls, Helmar; Krieck, Sven; Westerhausen, Matthias |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2015 |
| Journal volume | 54 |
| Journal issue | 2 |
| Pages of publication | 635 - 645 |
| a | 10.8146 ± 0.0002 Å |
| b | 14.2332 ± 0.0002 Å |
| c | 21.6603 ± 0.0003 Å |
| α | 85.145 ± 0.001° |
| β | 77.664 ± 0.001° |
| γ | 71.209 ± 0.001° |
| Cell volume | 3083.06 ± 0.09 Å3 |
| Cell temperature | 133 ± 2 K |
| Ambient diffraction temperature | 133 ± 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 | 0.1153 |
| Residual factor for significantly intense reflections | 0.0932 |
| Weighted residual factors for significantly intense reflections | 0.2428 |
| Weighted residual factors for all reflections included in the refinement | 0.2637 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179523 (current) | 2016-03-24 | cif/4/34/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/34/20. |
4342068.cif |
| 130507 | 2015-02-04 | cif/ Updating files of 4342066, 4342067, 4342068, 4342069, 4342070, 4342071, 4342072, 4342073, 4342074, 4342075 Original log message: Adding full bibliography for 4342066--4342075.cif. |
4342068.cif |
| 129787 | 2015-01-17 | cif/ Adding structures of 4342066, 4342067, 4342068, 4342069, 4342070, 4342071, 4342072, 4342073, 4342074, 4342075 via cif-deposit CGI script. |
4342068.cif |
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Users of the data should acknowledge the original authors of the
structural data.