Information card for entry 1540499

Structure parameters

• Chemical name: 3Me-[6]CMP
• Formula: C39 H30
• Calculated formula: C39 H30
• SMILES: c12cc(cc(c1)c1cc(ccc1)c1cc(c3cc(c4cc(c5cc2ccc5)cc(c4)C)ccc3)cc(c1)C)C
• Title of publication: Aromatic hydrocarbon macrocycles for highly efficient organic light-emitting devices with single-layer architectures
• Authors of publication: Xue, Jing Yang; Izumi, Tomoo; Yoshii, Asami; Ikemoto, Koki; Koretsune, Takashi; Akashi, Ryosuke; Arita, Ryotaro; Taka, Hideo; Kita, Hiroshi; Sato, Sota; Isobe, Hiroyuki
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 2
• Pages of publication: 896
• a: 16.2912 ± 0.0016 Å
• b: 15.2859 ± 0.0017 Å
• c: 43.96 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10947.2 ± 1.9 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 2
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.037
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0904
• Weighted residual factors for all reflections included in the refinement: 0.0926
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No