Information card for entry 1502335

Structure parameters

• Chemical name: (E)-3-(4-(dimethylamino)styryl)-5,5-difluoro-8-iodo-1,7,9,10- tetramethyl-5H-dipyrrolo[1,2-c:2',1'-f][1,3,2]diazaborinin-4-ium-5-uide
• Formula: C23 H25 B F2 I N3
• Calculated formula: C23 H25 B F2 I N3
• SMILES: Ic1c(c2n(c1C)[B](F)(F)[n]1c(/C=C/c3ccc(N(C)C)cc3)cc(c1=C2C)C)C
• Title of publication: Regioselective synthesis of 5-monostyryl and 2-tetracyanobutadiene BODIPY dyes.
• Authors of publication: Niu, Songlin; Ulrich, Gilles; Retailleau, Pascal; Ziessel, Raymond
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 19
• Pages of publication: 4996 - 4999
• a: 8.429 ± 0.007 Å
• b: 9.844 ± 0.007 Å
• c: 27.51 ± 0.02 Å
• α: 90°
• β: 105.68 ± 0.05°
• γ: 90°
• Cell volume: 2198 ± 3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• 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: 0.0713
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.0903
• Weighted residual factors for all reflections included in the refinement: 0.1273
• Goodness-of-fit parameter for all reflections included in the refinement: 1.158
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No