Information card for entry 2107978

Structure parameters

• Formula: C42 H67 N O3 S Si
• Calculated formula: C42 H67 N O3 S Si
• SMILES: [Si]([S-])(Oc1c(cccc1C(C)C)C(C)C)(Oc1c(C(C)C)cccc1C(C)C)Oc1c(cccc1C(C)C)C(C)C.[NH+](CC)(CC)CC
• Title of publication: Variable-temperature X-ray diffraction study of structural parameters of NH—S hydrogen bonds in triethylammonium and pyridinium silanethiolates
• Authors of publication: Mielcarek, Agnieszka; Daszkiewicz, Marek; Kazimierczuk, Katarzyna; Ciborska, Anna; Dołega, Anna
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 5
• Pages of publication: 763 - 770
• a: 11.6341 ± 0.0017 Å
• b: 17.8996 ± 0.0016 Å
• c: 20.096 ± 0.003 Å
• α: 90°
• β: 101.098 ± 0.012°
• γ: 90°
• Cell volume: 4106.6 ± 0.9 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0797
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.0966
• Weighted residual factors for all reflections included in the refinement: 0.1045
• Goodness-of-fit parameter for all reflections included in the refinement: 0.879
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes