Information card for entry 4342070

Structure parameters

• Formula: C22 H16 N6 S3
• Calculated formula: C22 H16 N6 S3
• SMILES: s1c(c2nn(C(n3nc(cc3)c3sccc3)n3nc(cc3)c3sccc3)cc2)ccc1
• 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: 9.9824 ± 0.0002 Å
• b: 21.6608 ± 0.0004 Å
• c: 10.9294 ± 0.0002 Å
• α: 90°
• β: 117.173 ± 0.001°
• γ: 90°
• Cell volume: 2102.4 ± 0.07 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 4
• 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: 0.0581
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1035
• Weighted residual factors for all reflections included in the refinement: 0.1088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No