Information card for entry 7024817

Structure parameters

• Common name: BODIPY(Ph,Tol)
• Formula: C34 H31 B F2 N4 O3
• Calculated formula: C34 H31 B F2 N4 O3
• SMILES: [B]1(F)(F)[n]2c(ccc2=C(c2ccc(C(=O)Nc3ccc(cc3)C)n12)c1ccccc1)C(=O)Nc1ccc(cc1)C.C(=O)(C)C
• Title of publication: Hydrogen-bond rigidified BODIPY dyes.
• Authors of publication: Jacobsen, Jennifer A.; Stork, Jay R.; Magde, Douglas; Cohen, Seth M.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 3
• Pages of publication: 957 - 962
• a: 11.75 ± 0.003 Å
• b: 9.834 ± 0.003 Å
• c: 25.87 ± 0.007 Å
• α: 90°
• β: 97.836 ± 0.003°
• γ: 90°
• Cell volume: 2961.4 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.1523
• Residual factor for significantly intense reflections: 0.0888
• Weighted residual factors for significantly intense reflections: 0.2136
• Weighted residual factors for all reflections included in the refinement: 0.246
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No