Information card for entry 7112870

Structure parameters

• Formula: C103 H88 Cl6 Fe2 P4 S2
• Calculated formula: C103 H82 Cl6 Fe2 P4 S2
• SMILES: [Fe]12345([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(c1sc(c6c(c(c(c(c6c6ccccc6)c6ccccc6)c6ccccc6)c6ccccc6)c6sc([Fe]789%10%11([P](CC[P]7(c7ccccc7)c7ccccc7)(c7ccccc7)c7ccccc7)[cH]7[cH]8[cH]9[cH]%10[cH]%117)cc6)cc1)[cH]1[cH]5[cH]4[cH]3[cH]21.ClCCl.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: 17.548 ± 0.003 Å
• b: 17.97 ± 0.002 Å
• c: 18.225 ± 0.003 Å
• α: 104.363 ± 0.008°
• β: 105.373 ± 0.006°
• γ: 115.24 ± 0.006°
• Cell volume: 4562.6 ± 1.3 ų
• Cell temperature: 213.2 K
• Ambient diffraction temperature: 213 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 significantly intense reflections: 0.0887
• Weighted residual factors for all reflections included in the refinement: 0.2555
• Goodness-of-fit parameter for all reflections included in the refinement: 1.308
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No