Information card for entry 7237975

Structure parameters

• Formula: C28 H44 Br2 O2 S2 Si2
• Calculated formula: C28 H44 Br2 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: 12.0795 ± 0.0009 Å
• b: 9.5698 ± 0.0006 Å
• c: 27.9836 ± 0.0017 Å
• α: 90°
• β: 92.019 ± 0.007°
• γ: 90°
• Cell volume: 3232.9 ± 0.4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0442
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0604
• Weighted residual factors for all reflections included in the refinement: 0.0641
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No