Information card for entry 7121702

Structure parameters

• Chemical name: 10-mesityl-5H-phenophosphazinine 10-sulfide
• Formula: C21 H20 N P S
• Calculated formula: C21 H20 N P S
• Title of publication: Conformationally-flexible and moderately electron-donating units-installed D‒A‒D triad enabling multicolor-changing mechanochromic luminescence, TADF and room-temperature phosphorescence
• Authors of publication: Takeda, Youhei; Kaihara, Takahito; Okazaki, Masato; Higginbotham, Heather; Data, Przemyslaw; Tohnai, Norimitsu; Minakata, Satoshi
• Journal of publication: Chemical Communications
• Year of publication: 2018
• a: 12.1594 ± 0.00013 Å
• b: 8.63342 ± 0.00008 Å
• c: 16.6826 ± 0.00016 Å
• α: 90°
• β: 95.5524 ± 0.0009°
• γ: 90°
• Cell volume: 1743.08 ± 0.03 ų
• Cell temperature: 213 K
• Ambient diffraction temperature: 213 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: 0.0345
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.0905
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No