Information card for entry 4036574

Structure parameters

• Formula: C10.15 H7.69 Cl1.54 N0.62
• Calculated formula: C10.1538 H7.69231 Cl1.53846 N0.615385
• SMILES: Clc1cc2nc3cc4[C@]5(c6c(C7(c8ccccc8[C@](C57C)(c4cc3nc2cc1Cl)C)C)cccc6)C.ClC(Cl)Cl
• Title of publication: o-Quinones Derived from Tribenzotriquinacenes: Functionalization of Inner Bay Positions and Use for Single-Wing Extensions.
• Authors of publication: Zhang, Yu-Fei; Tian, Wan-Fa; Cao, Xiao-Ping; Kuck, Dietmar; Chow, Hak-Fun
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 6
• Pages of publication: 2308 - 2319
• a: 10.5292 ± 0.0008 Å
• b: 11.7378 ± 0.001 Å
• c: 25.986 ± 0.002 Å
• α: 81.345 ± 0.007°
• β: 85.62 ± 0.006°
• γ: 68.07 ± 0.007°
• Cell volume: 2944.6 ± 0.4 ų
• Cell temperature: 294.81 ± 0.1 K
• Ambient diffraction temperature: 294.81 ± 0.1 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: 0.1506
• Residual factor for significantly intense reflections: 0.0926
• Weighted residual factors for significantly intense reflections: 0.2409
• Weighted residual factors for all reflections included in the refinement: 0.2943
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No