Information card for entry 7114134

Structure parameters

• Formula: C150 H36 N2 O6 S6 W
• Calculated formula: C150 H24 N2 O6 S6 W
• SMILES: [W]123([n]4ccc(cc4c4[n]1ccc(c4)C(=O)OCCCC)C(=O)OCCCC)(C#[O])(C#[O])([C]14=[C]52c2c6c7c8c9c%10c%11c%12c%13c%14c%10c%10c(c29)c5c2c5c9c%15c(c%14c%105)c5c%10c%15c%14c%15c9c2c4c2c%15c4c9c%15c%16c(c7c7c%17c%16c9c9c(c%144)c%10c4c9c%17c(c7c8%11)c%12c4c%135)c6c1c2%15)[C]12=[C]43c3c5c6c7c8c9c%10c(c1c1c%11c%10c%10c%12c9c9c7c7c6c6c%13c%14c7c7c9c%12c9c%12c%10c%11c%10c%11c1c2c1c2c%11c%11c%15c%16c2c2c1c4c5c6c2c%13c%16c1c%14c7c9c(c%12c%10%11)c%151)c38.S=C=S.S=C=S.S=C=S.CCCCC
• Title of publication: Syntheses and X-ray crystal structures of dumbbell-shaped bis-fullerene tungsten and molybdenum complexes
• Authors of publication: Jin, Xianglin; Xie, Xiangjin; Tang, Kaluo
• Journal of publication: Chemical Communications
• Year of publication: 2002
• Journal issue: 7
• Pages of publication: 750
• a: 18.402 ± 0.004 Å
• b: 24.291 ± 0.005 Å
• c: 21.414 ± 0.004 Å
• α: 90°
• β: 112.48 ± 0.03°
• γ: 90°
• Cell volume: 8845 ± 4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• 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: 0.2629
• Residual factor for significantly intense reflections: 0.085
• Weighted residual factors for significantly intense reflections: 0.1443
• Weighted residual factors for all reflections included in the refinement: 0.1877
• Goodness-of-fit parameter for all reflections included in the refinement: 0.761
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No