Information card for entry 4110641

Structure parameters

• Chemical name: Fe2C60Me5Ph5Cp2_C5v
• Formula: C111 H55 Cl Fe2
• Calculated formula: C111 H55 Cl Fe2
• SMILES: [Fe]12345678([c]9%10[c]%111[c]12[c]23[c]49C3(c4c9C2(c2c%12C1(c1c%13C%11(c%11c%14C%10(c%10c3c3c4c4c%15c9c2c2c9c%12c1c1c%12c%13c%11c%11c%13c%14c%10c%10c3c3c4C4(c%15c2C2(c9c1C1(c%12c%11C9(c%13c%10C3([c]3%10[Fe]%11%12%13%14%15%16%17([c]93[c]1%11[c]2%12[c]4%10%13)[cH]1[cH]%17[cH]%16[cH]%15[cH]%141)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)C)C)C)C)C)[cH]1[cH]5[cH]6[cH]7[cH]81.Clc1ccccc1
• Title of publication: Synthesis and Electrochemistry of Double-Decker Buckyferrocenes
• Authors of publication: Yutaka Matsuo; Kazukuni Tahara; Eiichi Nakamura
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 7154 - 7155
• a: 17.653 ± 0.0008 Å
• b: 17.704 ± 0.0009 Å
• c: 23.816 ± 0.0007 Å
• α: 90°
• β: 110.625 ± 0.002°
• γ: 90°
• Cell volume: 6966.1 ± 0.5 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.1109
• Residual factor for significantly intense reflections: 0.0831
• Weighted residual factors for significantly intense reflections: 0.221
• Weighted residual factors for all reflections included in the refinement: 0.2628
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No