Information card for entry 1540496

Structure parameters

• Chemical name: 7Me-[7]CMP
• Formula: C49 H42
• Calculated formula: C49 H42
• SMILES: c1c2cc(cc1c1cc(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: 29.026 ± 0.006 Å
• b: 7.501 ± 0.0015 Å
• c: 33.242 ± 0.007 Å
• α: 90°
• β: 104.96 ± 0.03°
• γ: 90°
• Cell volume: 6992 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 2
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0919
• Residual factor for significantly intense reflections: 0.072
• Weighted residual factors for significantly intense reflections: 0.1942
• Weighted residual factors for all reflections included in the refinement: 0.2118
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.75 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No