Information card for entry 7108982

Structure parameters

• Formula: C43 H49 B N2 O12
• Calculated formula: C43 H49 B N2 O12
• SMILES: COc1cc(cc(c1OC)OC)c1ccc(C2=CC(c3ccc(c4cc(c(c(c4)OC)OC)OC)[nH]3)=[O][B]3(O2)Oc2c(cccc2)O3)[nH]1.C1CCCO1.C1CCCO1
• 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: 18.372 ± 0.005 Å
• b: 11.078 ± 0.004 Å
• c: 19.847 ± 0.005 Å
• α: 90°
• β: 97.849 ± 0.009°
• γ: 90°
• Cell volume: 4002 ± 2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0797
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1115
• Weighted residual factors for all reflections included in the refinement: 0.125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No