Information card for entry 2213042

Structure parameters

• Common name: Pyrromethene 580
• Chemical name: 4,4-Difluoro-1,3,5,7,8-pentamethyl-2,6-dibutyl-3a,4a-diaza-4-bora-s-indacene
• Formula: C22 H33 B F2 N2
• Calculated formula: C22 H33 B F2 N2
• SMILES: F[B]1(F)n2c(c(c(c2C(=C2[N]1=C(C(=C2C)CCCC)C)C)C)CCCC)C
• Title of publication: 4,4-Difluoro-1,3,5,7,8-pentamethyl-2,6-dibutyl-3a,4a-diaza-4-bora-<i>s</i>-indacene
• Authors of publication: Jasinski, Jerry P.; Crosby, Daniel J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 4
• Pages of publication: o1832 - o1833
• a: 8.182 ± 0.004 Å
• b: 14.7272 ± 0.0015 Å
• c: 19.38 ± 0.005 Å
• α: 111.227 ± 0.017°
• β: 99.452 ± 0.018°
• γ: 79.47 ± 0.02°
• Cell volume: 2127.9 ± 1.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.261
• Residual factor for significantly intense reflections: 0.067
• Weighted residual factors for significantly intense reflections: 0.208
• Weighted residual factors for all reflections included in the refinement: 0.322
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes