Information card for entry 4516284

Structure parameters

• Formula: C134 H204 O42 Sn12
• Calculated formula: C134 H204 O42 Sn12
• SMILES: c1(c2c3cc4c1OCOc1c(c5OC(C(=O)[O-])Oc6c(c7OCOc8c(c(OCO2)c([C@H]3C)cc8[C@H](c7cc6[C@H](c5cc1[C@H]4C)C)C)C)C)C)C.C([Sn]1234[OH][Sn]567(CCCC)[O]8[Sn]9%10(CCCC)[O]%11[Sn]%12%13(CCCC)[O]%14[Sn]%15(CCCC)([O]%12[Sn](CCCC)([OH]5)([O]16)([OH]2)[O]9%13)[O]1[Sn]25%14(CCCC)[OH][Sn]69%11(CCCC)[O]%10[Sn]%108(CCCC)[O]7[Sn]78(CCCC)[O]3[Sn]1(CCCC)([O]4%15)[O]8[Sn](CCCC)([OH]2)([O]56)([OH]9)[O]%107)CCC.C(C)O.c1(c2c3cc4c1OCOc1c(c5OC(Oc6c(c7OCOc8c(c(OCO2)c([C@@H]3C)cc8[C@@H](c7cc6[C@@H](c5cc1[C@@H]4C)C)C)C)C)C(=O)[O-])C)C.C(C)O
• Title of publication: Molecular Dumbbell, Sandwich, and Paddle-Wheel Assembled with Methylresorcin[4]arene Cavitands and Organooxotin Clusters
• Authors of publication: Dong, Yun-Bo; Shi, Hua-Yu; Yang, Jin; Liu, Ying-Ying; Ma, Jian-Fang
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 3
• Pages of publication: 1546
• a: 20.9661 ± 0.0012 Å
• b: 15.8372 ± 0.0009 Å
• c: 23.0081 ± 0.0015 Å
• α: 90°
• β: 98.435 ± 0.006°
• γ: 90°
• Cell volume: 7557.1 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.157
• Residual factor for significantly intense reflections: 0.067
• Weighted residual factors for significantly intense reflections: 0.1341
• Weighted residual factors for all reflections included in the refinement: 0.1729
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No