Information card for entry 4309323

Structure parameters

• Chemical name: FeC60Ph5Cp
• Formula: C96 H30 Fe S2
• Calculated formula: C96 H30 Fe S2
• 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)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)[cH]1[cH]5[cH]6[cH]7[cH]81.S=C=S
• Title of publication: Mössbauer Spectroscopy of Bucky Ferrocenes: Lattice Dynamics and Motional Anisotropy of the Metal Atom
• Authors of publication: Rolfe H. Herber; Israel Nowik; Yutaka Matsuo; Motoki Toganoh; Yoichiro Kuninobu; Eiichi Nakamura
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 5629 - 5635
• a: 15.188 ± 0.005 Å
• b: 17.395 ± 0.005 Å
• c: 20.561 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5432 ± 3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 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: 0.0619
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1367
• Weighted residual factors for all reflections included in the refinement: 0.1436
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No