Information card for entry 7121701

Structure parameters

• Chemical name: 5,5'-(dibenzo[a,j]phenazine-3,11-diyl)bis(10-mesityl-5H-phenophosphazinine 10-sulfide)
• Formula: C62 H48 N4 P2 S2
• Calculated formula: C62 H48 N4 P2 S2
• 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: 31.7603 Å
• b: 31.7603 Å
• c: 11.0024 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11098.3 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 5
• Space group number: 85
• Hermann-Mauguin space group symbol: P 4/n
• Hall space group symbol: -P 4a
• Residual factor for all reflections: 0.4462
• Residual factor for significantly intense reflections: 0.4009
• Weighted residual factors for significantly intense reflections: 0.7201
• Weighted residual factors for all reflections included in the refinement: 0.7411
• Goodness-of-fit parameter for all reflections included in the refinement: 2.077
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No