Information card for entry 7005020

Structure parameters

• Formula: C182 H182 Fe4 O P8
• Calculated formula: C182 H172 Fe4 O P8
• SMILES: C(=C(c1ccc(C#C[Fe]23456([P](CC[P]2(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)[c]2([c]3([c]4([c]5([c]62C)C)C)C)C)cc1)c1ccc(C#C[Fe]23456([P](CC[P]2(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)[c]2([c]6([c]5([c]4([c]32C)C)C)C)C)cc1)(c1ccc(C#C[Fe]23456([c]7([c]2([c]3(C)[c]6([c]57C)C)C)C)[P](c2ccccc2)(CC[P]4(c2ccccc2)c2ccccc2)c2ccccc2)cc1)c1ccc(C#C[Fe]23456([P](CC[P]2(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)[c]2([c]6([c]5([c]4([c]32C)C)C)C)C)cc1.O(CC)CC
• Title of publication: Redox-active polyiron complexes with tetra(ethynylphenyl)ethene and [2,2]paracyclophane spacers containing ethynylphenyl units: extension to higher dimensional molecular wire.
• Authors of publication: Tanaka, Yuya; Ozawa, Takehiro; Inagaki, Akiko; Akita, Munetaka
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 9
• Pages of publication: 928 - 933
• a: 37.69 ± 0.02 Å
• b: 24.5 ± 0.01 Å
• c: 22.63 ± 0.01 Å
• α: 90°
• β: 119.77 ± 0.02°
• γ: 90°
• Cell volume: 18139 ± 15 ų
• Cell temperature: 213.2 K
• Ambient diffraction temperature: 213 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for significantly intense reflections: 0.1061
• Weighted residual factors for all reflections included in the refinement: 0.3326
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No