Information card for entry 1520522

Structure parameters

• Formula: C46 H44 B2 N2 O2
• Calculated formula: C46 H44 B2 N2 O2
• SMILES: [O]1=C2C=C3C(=[O][B](n4c3c(c(c4C)CC)C)(c3ccccc3)c3ccccc3)C=C2c2n(c(c(c2C)CC)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: 7.274 ± 0.003 Å
• b: 17.864 ± 0.006 Å
• c: 15.322 ± 0.007 Å
• α: 90°
• β: 100.332 ± 0.016°
• γ: 90°
• Cell volume: 1958.7 ± 1.4 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: 0.1184
• Residual factor for significantly intense reflections: 0.0679
• Weighted residual factors for significantly intense reflections: 0.1562
• Weighted residual factors for all reflections included in the refinement: 0.1889
• 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