Information card for entry 4133910

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: C78 H50 Cl6 N8
• Calculated formula: C78 H50 Cl6 N8
• SMILES: c12c3ccc4c2ccc(N(c2ccccc2)c2ccc(N(c5cc6ccc7c(nc8c(ccc9c8ccc(N(c8ccccc8)c8ccc(N(c%10cc%11ccc(n3)c(n1)c%11cc%10)c1ccccc1)cc8)c9)n7)c6cc5)c1ccccc1)cc2)c4.ClC(Cl)Cl.C(Cl)(Cl)Cl
• 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: 11.5979 ± 0.0004 Å
• b: 12.4869 ± 0.0003 Å
• c: 13.0234 ± 0.0005 Å
• α: 111.577 ± 0.003°
• β: 107.814 ± 0.003°
• γ: 103.415 ± 0.003°
• Cell volume: 1538.21 ± 0.12 ų
• Cell temperature: 213 K
• Ambient diffraction temperature: 213 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0729
• Residual factor for significantly intense reflections: 0.0661
• Weighted residual factors for significantly intense reflections: 0.1885
• Weighted residual factors for all reflections included in the refinement: 0.1954
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No