Information card for entry 7237976

Structure parameters

• Formula: C28 H46 O2 S2 Si2
• Calculated formula: C28 H46 O2 S2 Si2
• Title of publication: Room-temperature phosphorescence-to-phosphorescence mechanochromism of a metal-free organic 1,2-diketone
• Authors of publication: Tani, Yosuke; Terasaki, Morihisa; Komura, Mao; Ogawa, Takuji
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2019
• Journal volume: 7
• Journal issue: 38
• Pages of publication: 11926
• a: 14.8648 ± 0.0005 Å
• b: 14.9373 ± 0.0004 Å
• c: 15.6032 ± 0.0004 Å
• α: 90°
• β: 117.17 ± 0.008°
• γ: 90°
• Cell volume: 3082.2 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• 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: 0.0354
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0773
• Weighted residual factors for all reflections included in the refinement: 0.0874
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No