Information card for entry 7046927

Structure parameters

• Formula: C64 H159 Na O29 Sn13
• Calculated formula: C64 H153 Na O29 Sn13
• SMILES: C(CCC)[Sn]1234[O]56[Na]78[O]9%10[Sn]%11%12%13([O](C)[Sn]%14%159([O](C)[Sn]9%10(CCCC)([O]%11C)O[Sn]5(CCCC)([O]2C)([O](C)[Sn]26(CCCC)([O]1C)O[Sn]15(O9)([O]([Sn]69%10([O]%11[Sn]([O]3[Sn]3%16([O]%177[Sn]%11(O[Sn](O%15)([O]1C)([O]9C)([O]85%10)CCCC)([O]([Sn]%17(CCCC)([O]3C)(O%13)O%14)C)(O%16)CCCC)(O4)CCCC)(OC)([O]26)CCCC)CCCC)C)CCCC)O%12)CCCC)CCCC
• Title of publication: Alkyltin clusters: the less symmetric Keggin isomers.
• Authors of publication: Hutchison, Danielle C.; Stern, Rebecca D.; Olsen, Morgan R.; Zakharov, Lev N.; Persson, Kristin A.; Nyman, May
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 47
• Journal issue: 29
• Pages of publication: 9804 - 9813
• a: 24.0683 ± 0.0008 Å
• b: 18.8014 ± 0.0006 Å
• c: 24.5975 ± 0.0007 Å
• α: 90°
• β: 113.891 ± 0.0017°
• γ: 90°
• Cell volume: 10177.1 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1315
• Residual factor for significantly intense reflections: 0.0857
• Weighted residual factors for significantly intense reflections: 0.2133
• Weighted residual factors for all reflections included in the refinement: 0.2601
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No