Information card for entry 7103347

Structure parameters

• Formula: C56 H60 B2 N4 O8
• Calculated formula: C56 H60 B2 N4 O8
• SMILES: [B]12(Oc3c(c(ccc3)c3ccc(cc3)c3c4c(ccc3)O[B]3(O4)[O]=C(c4c(c(c[nH]4)CC)CC)C=C(c4c(c(c[nH]4)CC)CC)O3)O1)[O]=C(c1c(c(c[nH]1)CC)CC)C=C(c1c(c(c[nH]1)CC)CC)O2
• 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: 15.6794 ± 0.0018 Å
• b: 19.643 ± 0.002 Å
• c: 38.369 ± 0.004 Å
• α: 87.7 ± 0.002°
• β: 83.602 ± 0.002°
• γ: 80.897 ± 0.002°
• Cell volume: 11593 ± 2 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1304
• Residual factor for significantly intense reflections: 0.0993
• Weighted residual factors for significantly intense reflections: 0.2622
• Weighted residual factors for all reflections included in the refinement: 0.28
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No