Information card for entry 4030016

Structure parameters

• Formula: C48.5 H39 O3
• Calculated formula: C48.5 H39.5 O3
• 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: 17.55 ± 0.008 Å
• b: 17.55 ± 0.008 Å
• c: 5.619 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1730.7 ± 1.4 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 3
• Space group number: 114
• Hermann-Mauguin space group symbol: P -4 21 c
• Hall space group symbol: P -4 2n
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for all reflections included in the refinement: 0.1309
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No