Information card for entry 4110771

Structure parameters

• Chemical name: Fe_C60_C6H4OCOC6H3OR2_5_Cp
• Formula: C168 H102 Fe O20
• Calculated formula: C168 H102 Fe O20
• 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%10c3c3c4c4c%15c2c2c9c1c1c%12c%11c9c%13c%10c3c3c9c1c2c43)c1ccc(OC(=O)c2cc(OC)c(OC)cc2)cc1)c1ccc(OC(=O)c2cc(OC)c(OC)cc2)cc1)c1ccc(OC(=O)c2cc(OC)c(OC)cc2)cc1)c1ccc(OC(=O)c2cc(OC)c(OC)cc2)cc1)c1ccc(OC(=O)c2cc(OC)c(OC)cc2)cc1)[cH]1[cH]8[cH]7[cH]6[cH]51.c1(ccccc1)C.c1(ccccc1)C.c1(ccccc1)C.c1(ccccc1)C
• Title of publication: Synthesis and Structural, Electrochemical, and Stacking Properties of Conical Molecules Possessing Buckyferrocene on the Apex
• Authors of publication: Yutaka Matsuo; Ayako Muramatsu; Yuko Kamikawa; Takashi Kato; Eiichi Nakamura
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 9586 - 9587
• a: 17.499 ± 0.005 Å
• b: 18.68 ± 0.005 Å
• c: 21.896 ± 0.005 Å
• α: 64.78 ± 0.005°
• β: 88.629 ± 0.005°
• γ: 73.641 ± 0.005°
• Cell volume: 6175 ± 3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1427
• Residual factor for significantly intense reflections: 0.1139
• Weighted residual factors for significantly intense reflections: 0.329
• Weighted residual factors for all reflections included in the refinement: 0.3584
• Goodness-of-fit parameter for all reflections included in the refinement: 1.421
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No