Information card for entry 4342429

Structure parameters

• Formula: C31 H43 Ca N5 O2 S2 Si2
• Calculated formula: C31 H43 Ca N5 O2 S2 Si2
• SMILES: [Ca]123(N([Si](C)(C)C)[Si](C)(C)C)([O](C)CC[O]1C)[n]1c(c4sccc4)ccn1C2(n1[n]3c(cc1)c1sccc1)c1ccccc1
• Title of publication: Concept for Enhancement of the Stability of Calcium-Bound Pyrazolyl-Substituted Methanides
• Authors of publication: Müller, Christoph; Krieck, Sven; Görls, Helmar; Westerhausen, Matthias
• Journal of publication: Inorganic Chemistry
• Year of publication: 2015
• Pages of publication: 150219085646005
• a: 10.6273 ± 0.0001 Å
• b: 18.4106 ± 0.0002 Å
• c: 18.7911 ± 0.0002 Å
• α: 90°
• β: 95.778 ± 0.001°
• γ: 90°
• Cell volume: 3657.89 ± 0.07 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0411
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0808
• Weighted residual factors for all reflections included in the refinement: 0.0844
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No