Information card for entry 7108983

Structure parameters

• Formula: C51 H69 B Cl N3 O10
• Calculated formula: C51 H69 B Cl N3 O10
• SMILES: [Cl-].O(c1c(OC)cc(cc1OC)c1[nH]c(C2=CC(=[O][B]3(O2)Oc2ccccc2O3)c2[nH]c(c3cc(OC)c(OC)c(OC)c3)cc2)cc1)C.[N+](CCCC)(CCCC)(CCCC)CCCC
• 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: 12.154 ± 0.0002 Å
• b: 19.3011 ± 0.0004 Å
• c: 21.6869 ± 0.0004 Å
• α: 88.2974 ± 0.0009°
• β: 78.0546 ± 0.001°
• γ: 82.5905 ± 0.001°
• Cell volume: 4935.68 ± 0.16 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1282
• Residual factor for significantly intense reflections: 0.0837
• Weighted residual factors for significantly intense reflections: 0.2251
• Weighted residual factors for all reflections included in the refinement: 0.2618
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No