Information card for entry 7052911

Structure parameters

• Formula: C17 H36 N2 O3 S Si
• Calculated formula: C17 H36 N2 O3 S Si
• SMILES: C(C)(C)(C)O[Si](OC(C)(C)C)(OC(C)(C)C)[S-].c1c[nH+]c(CC)[nH]1
• 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: 16.0982 ± 0.0007 Å
• b: 8.9954 ± 0.0006 Å
• c: 30.894 ± 0.0018 Å
• α: 90°
• β: 101.433 ± 0.004°
• γ: 90°
• Cell volume: 4385 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.089
• Residual factor for significantly intense reflections: 0.0644
• Weighted residual factors for significantly intense reflections: 0.1578
• Weighted residual factors for all reflections included in the refinement: 0.1742
• Goodness-of-fit parameter for all reflections included in the refinement: 1.332
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No