Information card for entry 4028328

Structure parameters

• Formula: C36 H51 B F2 N2 O
• Calculated formula: C36 H51 B F2 N2 O
• SMILES: [B]1(F)(F)[n]2cccc2=C(O[C@@H]2CC3=CC[C@@H]4[C@@H]([C@]3(CC2)C)CC[C@]2([C@H]4CC[C@@H]2[C@H](C)CCCC(C)C)C)c2n1ccc2
• Title of publication: 8-Alkoxy- and 8-Aryloxy-BODIPYs: Straightforward Fluorescent Tagging of Alcohols and Phenols
• Authors of publication: Juan O. Flores-Rizo; Ixone Esnal; Carlos A. Osorio-Martínez; César F. A. Gómez-Durán; Jorge Bañuelos; Iñigo López Arbeloa; Keith H. Pannell; Alejandro J. Metta-Magaña; Eduardo Peña-Cabrera
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 5867 - 5877
• a: 7.176 ± 0.007 Å
• b: 9.371 ± 0.009 Å
• c: 23.35 ± 0.02 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1570 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.2527
• Residual factor for significantly intense reflections: 0.1269
• Weighted residual factors for significantly intense reflections: 0.223
• Weighted residual factors for all reflections included in the refinement: 0.3782
• Goodness-of-fit parameter for all reflections included in the refinement: 0.786
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No