Information card for entry 7112872

Structure parameters

• Formula: C82 H74 Cl4 Fe2 P4 S2
• Calculated formula: C82 H74 Cl4 Fe2 P4 S2
• SMILES: s1c(c2c(C)c(c(c(c2C)C)c2sc(cc2)[Fe]23456([P](CC[P]2(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)[cH]2[cH]3[cH]4[cH]5[cH]62)C)ccc1[Fe]12345([cH]6[cH]1[cH]2[cH]3[cH]46)[P](c1ccccc1)(CC[P]5(c1ccccc1)c1ccccc1)c1ccccc1.ClCCl.ClCCl
• Title of publication: 2-Dimensional molecular wiring based on toroidal delocalization of hexaarylbenzene.
• Authors of publication: Tanaka, Yuya; Koike, Takashi; Akita, Munetaka
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 25
• Pages of publication: 4529 - 4531
• a: 9.048 ± 0.003 Å
• b: 11.72 ± 0.006 Å
• c: 17.902 ± 0.008 Å
• α: 86.243 ± 0.014°
• β: 80.025 ± 0.019°
• γ: 73.99 ± 0.018°
• Cell volume: 1796.8 ± 1.4 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1291
• Residual factor for significantly intense reflections: 0.0616
• Weighted residual factors for significantly intense reflections: 0.1369
• Weighted residual factors for all reflections included in the refinement: 0.1588
• Goodness-of-fit parameter for all reflections included in the refinement: 0.916
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No