Information card for entry 1551541

Structure parameters

• Formula: C50 H41 F3 O
• Calculated formula: C50 H41 F3 O
• SMILES: c12c(c(c(c(c1c1c(CCc3c2cccc3)cccc1)c1ccc(cc1)C(F)(F)F)c1ccccc1)c1ccc(cc1)OC)c1ccc(cc1)C(C)(C)C
• Title of publication: Synthesis and characterization of hexaarylbenzenes with five or six different substituents enabled by programmed synthesis
• Authors of publication: Shin Suzuki; Yasutomo Segawa; Kenichiro Itami; Junichiro Yamaguchi
• Journal of publication: Nature Chemistry
• Year of publication: 2015
• Journal volume: 7
• Pages of publication: 227 - 233
• a: 8.6566 ± 0.0007 Å
• b: 19.9388 ± 0.0016 Å
• c: 22.106 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3815.5 ± 0.6 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0602
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1289
• Weighted residual factors for all reflections included in the refinement: 0.1399
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No