Information card for entry 7112871

Structure parameters

• Formula: C105 H86 Cl2 Fe2 O2 P4 S2
• Calculated formula: C105 H86 Cl2 Fe2 O2 P4 S2
• SMILES: C(Cl)Cl.OC.CO.c1(c(c(c(c(c1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1c(cc([Fe]23456([cH]7[cH]5[cH]4[cH]3[cH]27)[P](CC[P]6(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)s1)C)c1c(cc([Fe]23456([cH]7[cH]5[cH]4[cH]3[cH]27)[P](CC[P]6(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)s1)C
• 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: 17.354 ± 0.003 Å
• b: 25.1295 ± 0.0017 Å
• c: 20.621 ± 0.003 Å
• α: 90°
• β: 99.251 ± 0.002°
• γ: 90°
• Cell volume: 8876 ± 2 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 7
• 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: 0.2334
• Residual factor for significantly intense reflections: 0.0794
• Weighted residual factors for significantly intense reflections: 0.1471
• Weighted residual factors for all reflections included in the refinement: 0.1911
• Goodness-of-fit parameter for all reflections included in the refinement: 0.881
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No