Information card for entry 7052913

Structure parameters

• Formula: C18 H38 N2 O3 S Si
• Calculated formula: C18 H38 N2 O3 S Si
• SMILES: C(C)(C)(C)O[Si](OC(C)(C)C)(OC(C)(C)C)[S-].c1c[nH+]c(C(C)C)[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: 15.691 ± 0.008 Å
• b: 9.7022 ± 0.0009 Å
• c: 31.2081 ± 0.0012 Å
• α: 90°
• β: 103.24 ± 0.05°
• γ: 90°
• Cell volume: 4625 ± 3 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: 0.0496
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1094
• Weighted residual factors for all reflections included in the refinement: 0.1122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No