Information card for entry 4328013

Structure parameters

• Chemical name: 1-(4-tert-Butylbenzoic)-(2,8,9-trioxa-5-aza-3,3,7,7,10,10-hexamethyl- stannatricyclo[3.3.3.01.5]undecane
• Formula: C23 H37 N O5 Sn
• Calculated formula: C23 H37 N O5 Sn
• SMILES: [Sn]1234([N](CC(O1)(C)C)(CC(O2)(C)C)CC(O3)(C)C)OC(=[O]4)c1ccc(cc1)C(C)(C)C
• Title of publication: Novel Stannatranes of the Type N(CH2CMe2O)3SnX (X = OR, SR, OC(O)R, SP(S)Ph2, Halogen). Synthesis, Molecular Structures, and Electrochemical Properties
• Authors of publication: Thomas Zöller; Christina Dietz; Ljuba Iovkova-Berends; Olga Karsten; Gerrit Bradtmöller; Ann-Kristin Wiegand; Yu Wang; Viatcheslav Jouikov; Klaus Jurkschat
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 1041 - 1056
• a: 13.3262 ± 0.0005 Å
• b: 13.6034 ± 0.0004 Å
• c: 27.0601 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4905.5 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0455
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0456
• Weighted residual factors for all reflections included in the refinement: 0.0468
• Goodness-of-fit parameter for all reflections included in the refinement: 0.853
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No