Information card for entry 2107988

Structure parameters

• Formula: C41 H57 N O3 S Si
• Calculated formula: C41 H57 N O3 S Si
• SMILES: [S-][Si](Oc1c(cccc1C(C)C)C(C)C)(Oc1c(cccc1C(C)C)C(C)C)Oc1c(C(C)C)cccc1C(C)C.[nH+]1ccccc1
• 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: 13.4813 ± 0.0014 Å
• b: 16.3521 ± 0.001 Å
• c: 18.8926 ± 0.0018 Å
• α: 90°
• β: 107.073 ± 0.008°
• γ: 90°
• Cell volume: 3981.3 ± 0.6 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.0801
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1058
• Weighted residual factors for all reflections included in the refinement: 0.122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes