Information card for entry 2210759

Structure parameters

• Common name: TM-BODIPY
• Chemical name: 4,4-Difluoro-1,3,5,7-tetramethyl-4-bora-3a,4a-diaza-s-indacene
• Formula: C13 H15 B F2 N2
• Calculated formula: C13 H15 B F2 N2
• SMILES: [B]1(F)(F)n2c(cc(c2C=C2[N]1=C(C=C2C)C)C)C
• Title of publication: 4,4-Difluoro-1,3,5,7-tetramethyl-4-bora-3a,4a-diaza-<i>s</i>-indacene
• Authors of publication: Bandichhor, Rakeshwar; Thivierge, Cliferson; Bhuvanesh, Nattamai S. P.; Burgess, Kevin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: o4310 - o4311
• a: 7.6932 ± 0.0013 Å
• b: 14.379 ± 0.002 Å
• c: 11.5295 ± 0.0016 Å
• α: 90°
• β: 107.245 ± 0.008°
• γ: 90°
• Cell volume: 1218.1 ± 0.3 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0918
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1037
• Weighted residual factors for all reflections included in the refinement: 0.1188
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes