Information card for entry 1520523

Structure parameters

• Formula: C42 H36 B2 N2 O2
• Calculated formula: C42 H36 B2 N2 O2
• SMILES: O1C2=CC3C(O[B]([n]4c=3c(cc4C)C)(c3ccccc3)c3ccccc3)=CC2=c2[n](c(cc2C)C)[B]1(c1ccccc1)c1ccccc1
• Title of publication: Synthesis, Absorption, and Electrochemical Properties of Quinoid-Type Bisboron Complexes with Highly Symmetrical Structures.
• Authors of publication: Kubota, Yasuhiro; Niwa, Takahiro; Jin, Jiye; Funabiki, Kazumasa; Matsui, Masaki
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 12
• Pages of publication: 3174 - 3177
• a: 7.054 ± 0.0013 Å
• b: 17.672 ± 0.004 Å
• c: 13.751 ± 0.003 Å
• α: 90°
• β: 96.406 ± 0.009°
• γ: 90°
• Cell volume: 1703.5 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0807
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1381
• Weighted residual factors for all reflections included in the refinement: 0.1572
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No