Information card for entry 1572318

Structure parameters

• Formula: C144 H264 Cl12 O82 Sn8 Ti20
• Calculated formula: C144 H264 Cl12 O82 Sn8 Ti20
• SMILES: [Sn]12(Cl)(Cl)(Cl)O[Ti]3456[O]78[Sn]9%10([O]5[Ti]5%11%12%13OCC(C[O]1%11)(C[O]5CC(CC)(CO%12)C[O]2%13)CC)[O]1[Ti]25%11%128[O]8%13[Ti]%14%157(O[Ti]7%16%17%18[O]3CC(CO%18)(CC)C[O]%16CC(C[O]67)(CC)CO%17)O[Ti]367%16[O]%17%18[Ti]%19%20%21%13[O]5CC(C[O]%12CC(C[O]2[Sn]258[O]8%19[Ti]%12%13%19%22%17[O](CC(C[O]%22CC(C[O]3%12)(C[O]5%19)CC)(C[O]%13[Ti]358([O]8[Ti]%12%13%17(O%20)[O]3CC(C[O]%12CC(C8)(CO%17)CC)(CC)CO%13)[O]2[Ti]238%12OCC%13(C[O]3[Sn](Cl)(Cl)(Cl)(O5)[O]%12CC(C[O]2C%13)(CC)CO8)CC)CC)[Sn]23%18[O]57[Ti]78%12%13%17[O]%186[Sn]6%19%20[O]7CC(C[O]%17CC(C[O]8[Ti]78%18(O%21)[O]9%14[Ti]9%14%17%18%21[O]%10CC(C[O]%21CC(C[O]%159)(C[O]%20%18)CC)(C[O]%17[Ti]9%10([O]67%14)([O]6[Ti]7%14%15(O8)[O]9CC(C[O]7CC(C6)(CO%15)CC)(CC)CO%14)[O]%19[Ti]6789OCC%14(C[O]7[Sn](Cl)(Cl)(Cl)(O%10)[O]9CC(C[O]6C%14)(CC)CO8)CC)CC)(C[O]3%13)CC)(C[O]%12[Ti]365([O]5[Ti]789(O%16)[O]3CC(C[O]7CC(C5)(CO9)CC)(CC)CO8)[O]2[Ti]2357OCC8(C[O]3[Sn](Cl)(Cl)(Cl)(O6)[O]7CC(C[O]2C8)(CC)CO5)CC)CC)(C[O]4%11)CC)(C1)CC
• Title of publication: Modulated assembly and structural diversity of heterometallic Sn–Ti oxo clusters from inorganic tin precursors
• Authors of publication: Zhao, Hui-Fang; Liu, Fang-Fang; Ding, Qing-Rong; Wang, Di; Zhang, Jian; Zhang, Lei
• Journal of publication: Nanoscale
• Year of publication: 2024
• Journal volume: 16
• Journal issue: 35
• Pages of publication: 16451 - 16457
• a: 41.7993 ± 0.0002 Å
• b: 41.7993 ± 0.0002 Å
• c: 41.7993 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 73031 ± 0.6 ų
• Cell temperature: 100 ± 0.17 K
• Ambient diffraction temperature: 100 ± 0.17 K
• Number of distinct elements: 6
• Space group number: 220
• Hermann-Mauguin space group symbol: I -4 3 d
• Hall space group symbol: I -4bd 2c 3
• Residual factor for all reflections: 0.1229
• Residual factor for significantly intense reflections: 0.0936
• Weighted residual factors for significantly intense reflections: 0.2343
• Weighted residual factors for all reflections included in the refinement: 0.262
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.3405 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No