Information card for entry 1554770

Structure parameters

• Formula: C70 H22.75 N O4.88 S2
• Calculated formula: C70 H22.734 N O4.867 S2
• SMILES: O[C@H]1c2c3c4c5c6c7c8c9c%10c7c7c5c5c3c1c1c3c5c7c5c%10c7c%10c9c9c%11c8c8c6c4c4c6c8c%11c8c%11c9c%10c9c%10c7c5c3c([C@H]1O)c%10[C@H](O)c9c%11c1c8c6c(c24)c2C(=O)N(Cc12)c1ccc(cc1)C(C)(C)C.O.S=C=S.O[C@@H]1c2c3c4c5c6c7c8c9c%10c7c7c5c5c3c1c1c3c5c7c5c%10c7c%10c9c9c%11c8c8c6c4c4c6c8c%11c8c%11c9c%10c9c%10c7c5c3c([C@@H]1O)c%10[C@@H](O)c9c%11c1c8c6c(c24)c2C(=O)N(Cc12)c1ccc(cc1)C(C)(C)C.O.S=C=S
• 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: 14.4203 ± 0.0002 Å
• b: 27.3088 ± 0.0004 Å
• c: 10.3569 ± 0.0001 Å
• α: 90°
• β: 94.182 ± 0.001°
• γ: 90°
• Cell volume: 4067.7 ± 0.09 ų
• Cell temperature: 180 ± 0.1 K
• Ambient diffraction temperature: 180 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0451
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1187
• Weighted residual factors for all reflections included in the refinement: 0.1202
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No