Information card for entry 4030014

Structure parameters

• Formula: C57.49 H43.69 Cl1.04
• Calculated formula: C57.496 H43.704 Cl1.02
• SMILES: C(Cl)(Cl)Cl.CCCCCC.c12cccc(c1)c1cccc(c1)c1cccc(c1)c1cccc(c1)c1cccc(c1)c1cccc(c1)c1cccc(c1)c1cccc(c1)c1cccc2c1
• 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: 13.108 ± 0.003 Å
• b: 24.71 ± 0.005 Å
• c: 13.243 ± 0.003 Å
• α: 90°
• β: 95.99 ± 0.03°
• γ: 90°
• Cell volume: 4266 ± 1.6 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0634
• Residual factor for significantly intense reflections: 0.0623
• Weighted residual factors for significantly intense reflections: 0.1756
• Weighted residual factors for all reflections included in the refinement: 0.1769
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No