Information card for entry 1545025

Structure parameters

• Chemical name: 3,11-di(10H-phenothiazin-10-yl)dibenzo[a,j]phenazine
• Formula: C45 H26 Cl N4 S2
• Calculated formula: C45 H26 Cl N4 S2
• Title of publication: Thermally activated delayed fluorescent phenothiazine‒dibenzo[a,j]phenazine‒phenothiazine triads exhibiting tricolor-changing mechanochromic luminescence
• Authors of publication: Okazaki, Masato; Takeda, Youhei; Data, Przemyslaw; Pander, Piotr; Higginbotham, Heather; Monkman, Andrew P.; Minakata, Satoshi
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• Journal volume: 8
• Journal issue: 4
• Pages of publication: 2677
• a: 30.0933 ± 0.0006 Å
• b: 8.439 ± 0.00015 Å
• c: 26.6268 ± 0.0005 Å
• α: 90°
• β: 95.566 ± 0.0007°
• γ: 90°
• Cell volume: 6730.2 ± 0.2 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for significantly intense reflections: 0.1215
• Weighted residual factors for all reflections included in the refinement: 0.4004
• Goodness-of-fit parameter for all reflections included in the refinement: 1.473
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No