Information card for entry 4110770

Structure parameters

• Formula: C102 H40 Fe O5 S4
• Calculated formula: C102 H40 Fe O5 S4
• 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(cc1)OC)c1ccc(cc1)OC)c1ccc(cc1)OC)c1ccc(cc1)OC)c1ccc(cc1)OC)[cH]1[cH]5[cH]6[cH]7[cH]81.C(=S)=S.C(=S)=S
• 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: 18.826 ± 0.0009 Å
• b: 17.267 ± 0.001 Å
• c: 21.406 ± 0.0012 Å
• α: 90°
• β: 103.633 ± 0.003°
• γ: 90°
• Cell volume: 6762.4 ± 0.6 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0938
• Residual factor for significantly intense reflections: 0.0717
• Weighted residual factors for significantly intense reflections: 0.1976
• Weighted residual factors for all reflections included in the refinement: 0.2206
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No