Information card for entry 7215773

Structure parameters

• Chemical name: 7-((E)-2-(8-butoxy-1,1,7,7-tetramethyl-1,2,3,5,6,7-hexahydropyrido[3,2,1-ij] quinolin-9-yl)vinyl)-3-((E)-4-(dimethylamino)styryl)-5,5-difluoro-10- (4-iodophenyl)-1,9-dimethyl-5H-dipyrrolo[1,2-c:2',1'-f][1,3,2]diazaborinin- 4-ium-5-uide
• Formula: C49 H56 B F2 I N4 O
• Calculated formula: C49 H56 B F2 I N4 O
• SMILES: Ic1ccc(C2=c3[n](c(cc3C)/C=C/c3ccc(N(C)C)cc3)[B](F)(F)n3c(cc(c23)C)/C=C/c2cc3c4N(CCC3(C)C)CCC(c4c2OCCCC)(C)C)cc1
• Title of publication: A hybrid bis(amino-styryl) substituted Bodipy dye and its conjugate diacid: synthesis, structure, spectroscopy and quantum chemical calculations.
• Authors of publication: Nano, Adela; Retailleau, Pascal; Hagon, Jerry P.; Harriman, Anthony; Ziessel, Raymond
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 21
• Pages of publication: 10187 - 10198
• a: 12.0355 ± 0.0003 Å
• b: 12.7527 ± 0.0004 Å
• c: 14.7677 ± 0.001 Å
• α: 102.838 ± 0.007°
• β: 90.637 ± 0.006°
• γ: 96.021 ± 0.007°
• Cell volume: 2196.38 ± 0.19 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1356
• Residual factor for significantly intense reflections: 0.0779
• Weighted residual factors for significantly intense reflections: 0.1917
• Weighted residual factors for all reflections included in the refinement: 0.241
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No