Information card for entry 7108984

Structure parameters

• Formula: C45 H47 B N2 O11
• Calculated formula: C45 H47 B N2 O11
• SMILES: [nH]1c(ccc1C1=CC(=[O][B](O1)(c1ccccc1)c1ccccc1)c1[nH]c(cc1)c1cc(OC)c(OC)c(OC)c1)c1cc(OC)c(OC)c(OC)c1.O=C(OCC)C.O
• Title of publication: Ion-based materials of boron-modified dipyrrolyldiketones as anion receptors
• Authors of publication: Yoshitaka Terashima; Mayumi Takayama; Katsuhiro Isozaki; Hiromitsu Maeda
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 2506
• a: 11.2288 ± 0.0002 Å
• b: 12.3482 ± 0.0003 Å
• c: 16.4083 ± 0.0003 Å
• α: 71.0113 ± 0.0013°
• β: 70.5677 ± 0.0011°
• γ: 80.8212 ± 0.0012°
• Cell volume: 2025.39 ± 0.07 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 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: 0.0843
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1264
• Weighted residual factors for all reflections included in the refinement: 0.1588
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No