Information card for entry 1554771

Structure parameters

• Formula: C81 H42.7 N O5.85 S2
• Calculated formula: C81 H42.7 N O5.85 S2
• SMILES: O[C@@H]1c2c3c4c5c6c7c8c9c%10c7c7c%11c%12c%10c%10c%13c9c9c%14c8c8c6c4c4c6c8c%14c8c%14c9c%13c9c%13c%10c%12c%10c%12c%11c(c57)c3c1c%12[C@@H](O)c%10c%13[C@@H](O)c9c%14c1c8c6c(c24)c2C(=O)N(Cc12)c1ccc(cc1)C(C)(C)C.OCC[C@H]1[C@@H]2C[C@H](CC1)C2(C)C.S=C=S.O.O[C@H]1c2c3c4c5c6c7c8c9c%10c7c7c%11c%12c%10c%10c%13c9c9c%14c8c8c6c4c4c6c8c%14c8c%14c9c%13c9c%13c%10c%12c%10c%12c%11c(c57)c3c1c%12[C@H](O)c%10c%13[C@H](O)c9c%14c1c8c6c(c24)c2C(=O)N(Cc12)c1ccc(cc1)C(C)(C)C.OCC[C@@H]1[C@H]2C[C@@H](CC1)C2(C)C.S=C=S.O
• Title of publication: Synthesis of an open-cage fullerene-based unidirectional H-bonding network and its coordination with titanium
• Authors of publication: Zhang, Hao; Su, Jie; Pan, Changwang; Lu, Xing; Gan, Liangbing
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 9
• Pages of publication: 1397
• a: 10.4366 ± 0.0001 Å
• b: 16.3952 ± 0.0003 Å
• c: 16.824 ± 0.0003 Å
• α: 110.869 ± 0.001°
• β: 99.019 ± 0.001°
• γ: 100.619 ± 0.001°
• Cell volume: 2565.14 ± 0.08 ų
• Cell temperature: 180 ± 0.1 K
• Ambient diffraction temperature: 180 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0856
• Residual factor for significantly intense reflections: 0.0773
• Weighted residual factors for significantly intense reflections: 0.1924
• Weighted residual factors for all reflections included in the refinement: 0.197
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No