Information card for entry 1540498

Structure parameters

• Chemical name: 9Me-[9]CMP
• Formula: C63 H54
• Calculated formula: C63 H54
• SMILES: c1c2cc(cc1c1cc(cc(c1)C)c1cc(cc(c1)C)c1cc(cc(c1)C)c1cc(cc(c1)C)c1cc(cc(c1)C)c1cc(cc(c1)C)c1cc(cc(c1)C)c1cc2cc(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: 22.263 ± 0.002 Å
• b: 7.4477 ± 0.0008 Å
• c: 28.978 ± 0.003 Å
• α: 90°
• β: 109.502 ± 0.003°
• γ: 90°
• Cell volume: 4529.1 ± 0.8 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 2
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0604
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1502
• Weighted residual factors for all reflections included in the refinement: 0.1562
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No