Information card for entry 4106488

Structure parameters

• Chemical name: (2,4-dinitrophenyl)thiotetrahedrane
• Formula: C19 H30 N2 O4 S Si3
• Calculated formula: C19 H30 N2 O4 S Si3
• SMILES: C12(C3(C1(C23[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)Sc1c(cc(cc1)N(=O)=O)N(=O)=O
• Title of publication: Sulfur-Substituted Tetrahedranes
• Authors of publication: Tatsumi Ochiai; Masaaki Nakamoto; Yusuke Inagaki; Akira Sekiguchi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 11504 - 11507
• a: 20.2544 ± 0.0019 Å
• b: 13.9007 ± 0.0013 Å
• c: 20.932 ± 0.002 Å
• α: 90°
• β: 117.69 ± 0.001°
• γ: 90°
• Cell volume: 5218.5 ± 0.9 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.0642
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.1573
• Weighted residual factors for all reflections included in the refinement: 0.1613
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No