Information card for entry 1564610

Structure parameters

• Formula: C28 H44 Br2 O3 S Si2
• Calculated formula: C28 H44 Br2 O3 S Si2
• SMILES: Brc1c(sc([Si](C(C)C)(C(C)C)C(C)C)c1)C(=O)C(=O)c1oc([Si](C(C)C)(C(C)C)C(C)C)cc1Br
• Title of publication: Room-temperature phosphorescence of a supercooled liquid: kinetic stabilisation by desymmetrisation
• Authors of publication: Komura, Mao; Ogawa, Takuji; Tani, Yosuke
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 14.1498 ± 0.0004 Å
• b: 9.2174 ± 0.0003 Å
• c: 25.7482 ± 0.0008 Å
• α: 90°
• β: 95.165 ± 0.003°
• γ: 90°
• Cell volume: 3344.56 ± 0.18 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0958
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.103
• Weighted residual factors for all reflections included in the refinement: 0.1135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No