Information card for entry 4030015

Structure parameters

• Common name: [6]cyclo-m-phenylene
• Formula: C36 H24
• Calculated formula: C36 H24
• SMILES: c1c2cccc1c1cc(c3cc(ccc3)c3cc(ccc3)c3cc(ccc3)c3cc2ccc3)ccc1
• 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: 12.289 ± 0.003 Å
• b: 15.382 ± 0.003 Å
• c: 6.0239 ± 0.0012 Å
• α: 90°
• β: 99.35 ± 0.03°
• γ: 90°
• Cell volume: 1123.6 ± 0.4 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 K
• Number of distinct elements: 2
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.041
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0942
• Weighted residual factors for all reflections included in the refinement: 0.0977
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No