Information card for entry 1560282

Structure parameters

• Formula: C19 H23 B F2 I N3 O4
• Calculated formula: C19 H23 B F2 I N3 O4
• SMILES: Ic1[nH]c(c(c1CC)CC)C1=CC(=[O][B](F)(O1)F)c1[nH]c(N(=O)=O)c(c1CC)CC
• Title of publication: Nitro-Substituted Dipyrrolyldiketone BF₂ Complexes as Electronic-State-Adjustable Anion-Responsive π-Electronic Systems.
• Authors of publication: Kuno, Atsuko; Maeda, Hiromitsu
• Journal of publication: Molecules (Basel, Switzerland)
• Year of publication: 2021
• Journal volume: 26
• Journal issue: 3
• Pages of publication: 595
• a: 11.2903 ± 0.0001 Å
• b: 22.2353 ± 0.0002 Å
• c: 16.8402 ± 0.0001 Å
• α: 90°
• β: 98.74 ± 0.001°
• γ: 90°
• Cell volume: 4178.53 ± 0.06 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 7
• 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: 0.0327
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0839
• Weighted residual factors for all reflections included in the refinement: 0.0849
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No