Information card for entry 4030018

Structure parameters

• Formula: C43 H29.5 N0.5
• Calculated formula: C43 H29.5 N0.5
• SMILES: c1c2cccc1c1cc(c3cc(c4cc(c5cc(c6cc(c7cc2ccc7)ccc6)ccc5)ccc4)ccc3)ccc1.CC#N
• Title of publication: Cyclo-meta-phenylene Revisited: Nickel-Mediated Synthesis, Molecular Structures, and Device Applications.
• Authors of publication: Xue, Jing Yang; Ikemoto, Koki; Takahashi, Norihisa; Izumi, Tomoo; Taka, Hideo; Kita, Hiroshi; Sato, Sota; Isobe, Hiroyuki
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 20
• Pages of publication: 9735 - 9739
• a: 16.7629 ± 0.0011 Å
• b: 13.5865 ± 0.0008 Å
• c: 26.032 ± 0.003 Å
• α: 90°
• β: 99.125 ± 0.003°
• γ: 90°
• Cell volume: 5853.7 ± 0.9 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 3
• 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: 0.0449
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1126
• Weighted residual factors for all reflections included in the refinement: 0.1155
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No