Information card for entry 4026566

Structure parameters

• Formula: C23 H22 B F2 N3 O2
• Calculated formula: C23 H22 B F2 N3 O2
• SMILES: [B]1(F)(F)[n]2cccc2=C(c2n1c(cc2)c1[nH]ccc1)c1c(O)ccc(c1)C(C)(C)C.O
• Title of publication: Synthesis of BF2 Complexes of Prodigiosin Type Oligopyrroles
• Authors of publication: M. Rajeswara Rao; Manu D. Tiwari; Jayesh R. Bellare; M. Ravikanth
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 7263 - 7268
• a: 14.5918 ± 0.0002 Å
• b: 14.5918 ± 0.0002 Å
• c: 21.0203 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4475.66 ± 0.15 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Hermann-Mauguin space group symbol: P 42/n
• Hall space group symbol: -P 4bc
• Residual factor for all reflections: 0.0865
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1858
• Weighted residual factors for all reflections included in the refinement: 0.197
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No