Information card for entry 7029749

Structure parameters

• Formula: C85 H88 B4 N8 O6 Sn2
• Calculated formula: C85 H88 B4 N8 O6 Sn2
• SMILES: [Sn]12(OB(OB(O1)c1ccc(cc1)C#N)c1ccc(cc1)C#N)(c1c(cccc1CN(C)C)C[N]2(C)C)c1ccccc1.c1c(C)cccc1.c1c(cccc1)C
• Title of publication: Synthesis of heteroboroxines with MB2O3 core (M = Sb, Bi, Sn)-an influence of the substitution of parent boronic acids.
• Authors of publication: Kořenková, Monika; Mairychová, Barbora; Růžička, Aleš; Jambor, Roman; Dostál, Libor
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 19
• Pages of publication: 7096 - 7108
• a: 13.521 ± 0.002 Å
• b: 16.002 ± 0.0015 Å
• c: 18.278 ± 0.0019 Å
• α: 87.385 ± 0.01°
• β: 88.092 ± 0.011°
• γ: 85.368 ± 0.01°
• Cell volume: 3935.9 ± 0.8 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1031
• Residual factor for significantly intense reflections: 0.0841
• Weighted residual factors for significantly intense reflections: 0.1838
• Weighted residual factors for all reflections included in the refinement: 0.1921
• Goodness-of-fit parameter for all reflections included in the refinement: 1.214
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No