Information card for entry 7018112

Structure parameters

• Formula: C85.5 H20 N O4 P S W
• Calculated formula: C85.5 H20 N O4 P S W
• SMILES: C(=S)=S.C(#[O])[W]12(C#[O])(C#[O])(C#[O])[P](c3ccccc3)(c3ccccc3)c3ccccc3C3N(C)CC45C36[C]23=[C]12c1c7c8c2c5c2c5c8c8c9c7c7c%10c1c1c3c3c6c6c%11c4c2c2c4c5c8c5c8c9c7c7c9c%10c1c1c3c3c6c6c%11c2c2c4c5c4c8c7c5c9c1c3c1c5c4c2c61
• Title of publication: Synthesis of the phosphino-fullerene PPh(2)(o-C(6)H(4))(CH(2)NMeCH)C(60) and its function as an η(1)-P or η(3)-P,C(2) ligand.
• Authors of publication: Chen, Chia-Hsiang; Chen, Chi-Shian; Dai, Huei-Fang; Yeh, Wen-Yann
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 10
• Pages of publication: 3030 - 3037
• a: 10.0412 ± 0.0013 Å
• b: 16.747 ± 0.002 Å
• c: 17.295 ± 0.002 Å
• α: 62.545 ± 0.002°
• β: 76.825 ± 0.002°
• γ: 89.449 ± 0.002°
• Cell volume: 2497.5 ± 0.5 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0838
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.0903
• Weighted residual factors for all reflections included in the refinement: 0.0991
• Goodness-of-fit parameter for all reflections included in the refinement: 0.847
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No