Information card for entry 7103344

Structure parameters

• Formula: C17 H13 B N2 O4
• Calculated formula: C17 H13 B N2 O4
• SMILES: O1C(=CC(=[O][B]21Oc1ccccc1O2)c1[nH]ccc1)c1[nH]ccc1
• Title of publication: Diol-substituted boron complexes of dipyrrolyl diketones as anion receptors and covalently linked 'pivotal' dimers.
• Authors of publication: Maeda, Hiromitsu; Fujii, Yasunobu; Mihashi, Yuta
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2008
• Journal issue: 36
• Pages of publication: 4285 - 4287
• a: 9.035 ± 0.003 Å
• b: 18.435 ± 0.007 Å
• c: 8.794 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1464.7 ± 0.9 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.055
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.0825
• Weighted residual factors for all reflections included in the refinement: 0.0879
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No