Information card for entry 4516283

Structure parameters

• Formula: C122 H172 O26 Sn4
• Calculated formula: C122 H172 O26 Sn4
• SMILES: Cc1c2c3cc4c1OCOc1c([C@H]4C)cc4c(OCOc5c([C@@H]4C)cc4c(OCOc6c([C@H]4C)cc(c(OC(C(=O)O[Sn]4(CCCC)(CCCC)[O]([Sn]7(CCCC)(CCCC)[O]4[Sn]4(CCCC)(CCCC)[O](CC)[Sn](OC(=O)C8Oc9c(c%10OCOc%11c(c%12OCOc%13c(c%14OCOc%15c%16cc(c(c%15C)O8)[C@@H](c9cc%10[C@@H](c%11cc%12[C@H](c%13cc%14[C@@H]%16C)C)C)C)C)C)C)(CCCC)(CCCC)[O]74)CC)O2)c6C)[C@@H]3C)c5C)c1C.C(C)O.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: 12.041 ± 0.0005 Å
• b: 17.927 ± 0.0008 Å
• c: 18.197 ± 0.0008 Å
• α: 106.174 ± 0.004°
• β: 92.003 ± 0.004°
• γ: 93.137 ± 0.004°
• Cell volume: 3761.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1935
• Residual factor for significantly intense reflections: 0.0963
• Weighted residual factors for significantly intense reflections: 0.244
• Weighted residual factors for all reflections included in the refinement: 0.3069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.149
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No