Information card for entry 4067001

Structure parameters

• Formula: C47 H48 Fe P2 S4
• Calculated formula: C47 H48 Fe P2 S4
• SMILES: [Fe]12345([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)([c]1([c]2([c]3([c]4([c]51C)C)C)C)C)C#CC1=C(C)SC(=C2SC(=C(C)S2)C)S1
• Title of publication: Synthesis, Molecular Structure, Properties, and Electronic Structures of [Cp*(dppe)FeC≡C-TTFMe3][PF6]n(n= 0, 1): Electronic Coupling between the Inorganic and Organic Electrophores
• Authors of publication: Miyazaki, Akira; Ogyu, Yoshiyuki; Justaud, Frédéric; Ouahab, Lahcène; Cauchy, Thomas; Halet, Jean-François; Lapinte, Claude
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 20
• Pages of publication: 4628
• a: 15.7427 ± 0.0003 Å
• b: 26.8761 ± 0.0005 Å
• c: 20.0397 ± 0.0004 Å
• α: 90°
• β: 92.51 ± 0.001°
• γ: 90°
• Cell volume: 8470.7 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0489
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0853
• Weighted residual factors for all reflections included in the refinement: 0.0938
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No