Information card for entry 7150954

Structure parameters

• Formula: C31 H33 B F2 N2 O2
• Calculated formula: C31 H33 B F2 N2 O2
• SMILES: F[B]1(F)OC(=CC(=[O]1)c1[nH]c(c(c1CC)CC)c1ccccc1)c1[nH]c(c2ccccc2)c(c1CC)CC
• Title of publication: Selective iodinated dipyrrolyldiketone BF2 complexes as potential building units for oligomeric systems
• Authors of publication: Maeda, Hiromitsu; Haketa, Yohei
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2008
• Journal volume: 6
• Journal issue: 17
• Pages of publication: 3091 - 3095
• a: 10.962 ± 0.007 Å
• b: 11.536 ± 0.006 Å
• c: 12.261 ± 0.006 Å
• α: 77.123 ± 0.017°
• β: 75.75 ± 0.02°
• γ: 62.248 ± 0.019°
• Cell volume: 1319.3 ± 1.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.1034
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.1485
• Weighted residual factors for all reflections included in the refinement: 0.1746
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No