Information card for entry 1513294

Structure parameters

• Formula: C32 H18 Fe N4
• Calculated formula: C32 H18 Fe N4
• SMILES: [Fe]12345678([c]9(C(=C(C#N)C#N)C(=C(C#N)C#N)c%10ccccc%10)[cH]1[cH]2[cH]3[cH]49)[c]1([cH]8[cH]7[cH]6[cH]51)C#Cc1ccccc1
• Title of publication: One-Step Synthesis of Donor−Acceptor type Conjugated Polymers from Ferrocene-Containing Poly(aryleneethynylene)s
• Authors of publication: Michinobu, Tsuyoshi; Kumazawa, Hiroe; Noguchi, Keiichi; Shigehara, Kiyotaka
• Journal of publication: Macromolecules
• Year of publication: 2009
• Journal volume: 42
• Journal issue: 16
• Pages of publication: 5903
• a: 10.1832 ± 0.00018 Å
• b: 14.6254 ± 0.0003 Å
• c: 16.1967 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2412.23 ± 0.08 ų
• Cell temperature: 193 K
• Ambient diffraction temperature: 193 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0438
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0796
• Weighted residual factors for all reflections included in the refinement: 0.0874
• Goodness-of-fit parameter for all reflections included in the refinement: 1.187
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No