Information card for entry 4072769

Structure parameters

• Formula: C121 H126 Na6 O38 P10 Sn7
• Calculated formula: C121 H114 Na6 O38 P10 Sn7
• SMILES: c1(ccccc1)C[Sn]123(OP4(c5ccccc5)=[O][Sn]5(OP6(=[O][Sn]789([O]%10[Sn]%11([O]([Sn]%10(O6)(OP(=O)(O8)c6ccccc6)(Cc6ccccc6)OP(=O)(c6ccccc6)O%11)C)(Cc6ccccc6)([O]=P(O5)(c5ccccc5)O9)OP(=O)(c5ccccc5)O7)Cc5ccccc5)c5ccccc5)(Cc5ccccc5)(Cc5ccccc5)OP5(c6ccccc6)=[O][Sn]6(OP(=O)(c7ccccc7)[O-])([O]3C)(Cc3ccccc3)OP(O1)(c1ccccc1)=O)OP(=O)(O[Sn](O4)(Cc1ccccc1)(O5)[O]26)c1ccccc1.[Na+].[Na+].[Na+].O.[Na+].[Na+].[Na+].OC.OC.OC
• Title of publication: Synthesis of an Organotin Oligomer Containing a Heptanuclear Tin Phosphonate Cluster by Debenzylation Reactions: X-ray Crystal Structure of {Na6(CH3OH)2(H2O)}- {[(BzSn)3(PhPO3)5(μ3-O)(CH3O)]2Bz2Sn}·CH3OH
• Authors of publication: Song, Shu-Yan; Ma, Jian-Fang; Yang, Jin; Gao, Li-Li; Su, Zhong-Min
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 8
• Pages of publication: 2125
• a: 16.8549 ± 0.0007 Å
• b: 25.3171 ± 0.0011 Å
• c: 17.1689 ± 0.0007 Å
• α: 90°
• β: 107.969 ± 0.001°
• γ: 90°
• Cell volume: 6968.9 ± 0.5 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• 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: 0.1697
• Residual factor for significantly intense reflections: 0.0773
• Weighted residual factors for significantly intense reflections: 0.1393
• Weighted residual factors for all reflections included in the refinement: 0.1713
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No