Information card for entry 7052912

Structure parameters

• Formula: C16 H34 N2 O3 S Si
• Calculated formula: C16 H34 N2 O3 S Si
• Title of publication: Imidazolium silanethiolates relevant to the active site of cysteine proteases. A cooperative effect in a chain of NH+⋯S− hydrogen bonds
• Authors of publication: Baranowska, Katarzyna; Piwowarska, Natalia; Herman, Aleksander; Dołęga, Anna
• Journal of publication: New Journal of Chemistry
• Year of publication: 2012
• Journal volume: 36
• Journal issue: 8
• Pages of publication: 1574
• a: 15.8343 ± 0.0004 Å
• b: 9.0503 ± 0.0001 Å
• c: 15.8977 ± 0.0006 Å
• α: 90°
• β: 109.061 ± 0.004°
• γ: 90°
• Cell volume: 2153.31 ± 0.11 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• 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: 0.0465
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.1077
• Weighted residual factors for all reflections included in the refinement: 0.1161
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No