Information card for entry 4333687

Structure parameters

• Formula: C38 H42 B2 Fe2 N2 O3 Sn
• Calculated formula: C38 H42 B2 Fe2 N2 O3 Sn
• SMILES: [Sn]12(OB([c]34[Fe]56789%10%11([cH]3[cH]%11[cH]5[cH]47)[cH]3[cH]9[cH]%10[cH]6[cH]83)OB([c]34[Fe]56789%10%11([cH]([cH]5[cH]36)[cH]47)[cH]3[cH]9[cH]8[cH]%11[cH]%103)O1)([N](C)(C)Cc1c2c(CN(C)C)ccc1)c1ccccc1
• Title of publication: Synthesis and Structural Characterization of Heteroboroxines with MB2O3 Core (M = Sb, Bi, Sn)
• Authors of publication: Barbora Mairychová; Tomáš Svoboda; Petr Štěpnička; Aleš Růžička; Remco W. A. Havenith; Mercedes Alonso; Frank De Proft; Roman Jambor; Libor Dostál
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 1424 - 1431
• a: 11.5029 ± 0.0013 Å
• b: 16.3892 ± 0.0014 Å
• c: 18.99 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3580.1 ± 0.6 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 7
• 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: 0.0417
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0583
• Weighted residual factors for all reflections included in the refinement: 0.0639
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No