Information card for entry 7014503

Structure parameters

• Common name: Mn4(C48H28O4S4)2
• Formula: C96 H56 Mn4 O8 S8
• Calculated formula: C96 H56 Mn4 O8 S8
• SMILES: [Mn]12345[S]6c7c8[O]2[Mn]29%10%11[S](c8cc(c7)c7ccccc7)c7c8[O]9[Mn]9%12%13%14[S](c8cc(c7)c7ccccc7)c7c8[O]%12[Mn]%12%15%16([S](c8cc(c7)c7ccccc7)c7c([O]3%12)c6cc(c7)c3ccccc3)[S]3c6c([O]%14%15)c([S]9c7c([O]%11%13)c([S]2c2c([O]4%10)c([S]1c1c([O]5%16)c3cc(c1)c1ccccc1)cc(c2)c1ccccc1)cc(c7)c1ccccc1)cc(c6)c1ccccc1
• Title of publication: Mn(4)-hinged bithiacalix[4]arenes accommodating fullerenes.
• Authors of publication: Bi, Yanfeng; Liao, Wuping; Wang, Xiaofei; Wang, Xinwu; Zhang, Hongjie
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 9
• Pages of publication: 1849 - 1851
• a: 15.1007 ± 0.0008 Å
• b: 21.8774 ± 0.0011 Å
• c: 23.9036 ± 0.0012 Å
• α: 90°
• β: 99.005 ± 0.001°
• γ: 90°
• Cell volume: 7799.6 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.1031
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1137
• Weighted residual factors for all reflections included in the refinement: 0.1326
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No