Information card for entry 1551542

Structure parameters

• Formula: C40 H33 F3 N2 O
• Calculated formula: C40 H33 F3 N2 O
• SMILES: c1(c(c(c(c(n1)c1ccc(cc1)C(C)(C)C)c1ccc(cc1)OC)c1ccccc1)c1ccc(cc1)C(F)(F)F)c1ncccc1
• 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: 16.718 ± 0.004 Å
• b: 12.216 ± 0.003 Å
• c: 16.184 ± 0.004 Å
• α: 90°
• β: 99 ± 0.006°
• γ: 90°
• Cell volume: 3264.5 ± 1.4 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.117
• Residual factor for significantly intense reflections: 0.0699
• Weighted residual factors for significantly intense reflections: 0.1675
• Weighted residual factors for all reflections included in the refinement: 0.2285
• 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: Yes
• Has Fobs: No