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Information card for entry 4342068
Preview
Coordinates | 4342068.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C66 H86 Ca N12 |
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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 |
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Users of the data should acknowledge the original authors of the
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