Information card for entry 4319330

Structure parameters

• Formula: C39 H106 N12 O47 P6 S3 Sn3
• Calculated formula: C39 H57 N12 O47 P6 S3 Sn3
• SMILES: s1c[n+](c(c1CCOP(=O)(OP1(=O)O[Sn]234([O]5[Sn]6(C)(O3)(O[Sn]5(O1)(C)(O2)OP(=O)(OP(=O)([O-])OCCc1sc[n+](c1C)Cc1c(nc(nc1)C)N)O6)OP(=O)(OP(=O)([O-])OCCc1sc[n+](c1C)Cc1c(nc(nc1)C)N)O4)C)[O-])C)Cc1c(nc(nc1)C)N.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: Reaction of Thiamine Diphosphate Hydrochloride (H3TDPCl) With Methylphenyltin(IV) Dichloride in Water. Molecular and Crystal Structures of the Oxygen-Capped Cluster [{SnMe(HTDP)(OH)}3O](OH).21H2O, in Which Thiamine Diphosphate Coordinates via Its Terminal Phosphate Group
• Authors of publication: José S. Casas; Eduardo E. Castellano; María D. Couce; María S. García-Tasende; Agustín Sánchez; José Sordo; Carmen Taboada; Ezequiel M. Vázquez-López
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 946 - 951
• a: 24.485 ± 0.003 Å
• b: 24.485 ± 0.003 Å
• c: 27.103 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 14072 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.1121
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.1493
• Weighted residual factors for all reflections included in the refinement: 0.1716
• Goodness-of-fit parameter for all reflections included in the refinement: 0.952
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No