Information card for entry 7038932

Structure parameters

• Common name: Sc3N@Ih-C80-W(CO)3(dppe)
• Chemical name: Sc3N@Ih-C80-W(CO)3(dppe)
• Formula: C110 H24 N O3 P2 S2 Sc3 W
• Calculated formula: C110 H24 N O3 P2 S2 Sc3 W
• SMILES: C123C4(c5c6c7c1c1c8c9c2c2c%10c4c4c5c5c%11c6c6c%12c7c1c1c7c8c8c%13c9c2c2c9c%10c%10c4c4c5c5c%14c%11c6c6c%11c%12c1c1c%12c7c8c7c8c%13c2c2c%13c9c%10c9c4c5c4c5c%14c6c6c(c%111)c1c%12c7c7c(c82)c2c%13c9c4c2c(c56)c17)[W]13(C#[O])(C#[O])(C#[O])[P](c2ccccc2)(c2ccccc2)CC[P]1(c1ccccc1)c1ccccc1.C(=S)=S.[Sc]N([Sc])[Sc]
• Title of publication: W(CO)3(Ph2PC2H4PPh2)(η(2)-Sc3N@Ih-C80/Sc3N@D5h-C80): regioselective synthesis and crystallographic characterization of air-stable mononuclear complexes of endohedral fullerenes.
• Authors of publication: Bao, Lipiao; Liu, Bin; Li, Xiaofang; Pan, Changwang; Xie, Yunpeng; Lu, Xing
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 29
• Pages of publication: 11606 - 11610
• a: 11.245 ± 0.0001 Å
• b: 20.4936 ± 0.0002 Å
• c: 27.7203 ± 0.0003 Å
• α: 90°
• β: 96.03°
• γ: 90°
• Cell volume: 6352.81 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• 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: 0.0568
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.1468
• Weighted residual factors for all reflections included in the refinement: 0.1472
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.82653 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No