Information card for entry 4133911

Structure parameters

• Chemical name: 2,4,6,8-tetraphenyl-2,4,6,8-tetraaza-1,5(3,11)-didibenzo[a,j]phenazina-3,7(1,4)-dibenzenacyclooctaphane
• Formula: C81 H53 Cl15 N8
• Calculated formula: C81 H52 Cl15 N8
• Title of publication: Thermally Activated Delayed Fluorescent Donor-Acceptor-Donor-Acceptor π-Conjugated Macrocycle for Organic Light-Emitting Diodes.
• Authors of publication: Izumi, Saika; Higginbotham, Heather F.; Nyga, Aleksandra; Stachelek, Patrycja; Tohnai, Norimitsu; Silva, Piotr de; Data, Przemyslaw; Takeda, Youhei; Minakata, Satoshi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• Journal volume: 142
• Journal issue: 3
• Pages of publication: 1482 - 1491
• a: 8.76533 ± 0.0001 Å
• b: 40.6863 ± 0.0004 Å
• c: 21.4744 ± 0.0002 Å
• α: 90°
• β: 98.1999 ± 0.001°
• γ: 90°
• Cell volume: 7580.09 ± 0.14 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 4
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.1275
• Residual factor for significantly intense reflections: 0.1104
• Weighted residual factors for significantly intense reflections: 0.3106
• Weighted residual factors for all reflections included in the refinement: 0.3274
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No