Information card for entry 4342068

Structure parameters

• 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 ų
• 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