Information card for entry 7207678

Structure parameters

• Formula: C39 H36 B F2 N5
• Calculated formula: C39 H36 B F2 N5
• SMILES: F[B]1(F)[n]2c(c(c(c2=C(c2n1c(c(c2C)CC)C)c1ccc(cc1)c1nnn(c1)c1cccc2cc3ccccc3cc12)C)CC)C
• Title of publication: Exploring Förster electronic energy transfer in a decoupled anthracenyl-based borondipyrromethene (bodipy) dyad.
• Authors of publication: Bai, Dan; Benniston, Andrew C.; Hagon, Jerry; Lemmetyinen, Helge; Tkachenko, Nikolai V.; Clegg, William; Harrington, Ross W.
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 13
• Pages of publication: 4447 - 4456
• a: 11.893 ± 0.0003 Å
• b: 15.14 ± 0.0003 Å
• c: 17.8155 ± 0.0004 Å
• α: 90°
• β: 93.888 ± 0.002°
• γ: 90°
• Cell volume: 3200.48 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0505
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1157
• Weighted residual factors for all reflections included in the refinement: 0.1211
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No