Information card for entry 7029755

Structure parameters

• Formula: C27 H29 B2 Cl2 N4 O3 Sb
• Calculated formula: C27 H29 B2 Cl2 N4 O3 Sb
• SMILES: [Sb]1(OB(OB(O1)c1ccc(C#N)cc1)c1ccc(C#N)cc1)c1c(CN(C)C)cccc1CN(C)C.ClCCl
• 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: 8.933 ± 0.0005 Å
• b: 18.964 ± 0.0009 Å
• c: 17.5401 ± 0.0013 Å
• α: 90°
• β: 91.832 ± 0.006°
• γ: 90°
• Cell volume: 2969.9 ± 0.3 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 7
• 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: 0.045
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0829
• Weighted residual factors for all reflections included in the refinement: 0.0919
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No