Information card for entry 7001628

Structure parameters

• Formula: C16 H12 F12 Ge2 N6 O3 S
• Calculated formula: C16 H12 F12 Ge2 N6 O3 S
• Title of publication: Neutral and cationic main group element cages of germanium(ii) with pyrazolyl ligands: solid state structures, DFT calculations and advanced solution NMR investigations
• Authors of publication: Krummenacher, Ivo; Fernández, Ignacio; Rüegger, Heinz; Weigend, Florian; Breher, Frank
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 27
• Pages of publication: 5335 - 5347
• a: 8.7923 ± 0.0005 Å
• b: 14.6965 ± 0.0008 Å
• c: 40.138 ± 0.002 Å
• α: 90°
• β: 96.056 ± 0.001°
• γ: 90°
• Cell volume: 5157.5 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• 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: 0.0498
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1005
• Weighted residual factors for all reflections included in the refinement: 0.1028
• Goodness-of-fit parameter for all reflections included in the refinement: 1.172
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No