Information card for entry 7107078

Structure parameters

• Formula: C20 H22 B F2 N3
• Calculated formula: C20 H22 B F2 N3
• SMILES: [B]1(F)(F)[n]2c(cc(c2=C(c2n1c(cc2C)C)c1c(NC)cccc1)C)C
• Title of publication: Facile 'one pot' route to the novel benzazulene-type dye class: asymmetric, derivatizable, 5-7-6 fused ring puckered half BODIPY design
• Authors of publication: Dhiraj Murale; Kang Mun Lee; Kibong Kim; David G. Churchill
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 12512
• a: 12.7459 ± 0.0015 Å
• b: 12.77 ± 0.0013 Å
• c: 23.352 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3800.9 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1461
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1215
• Weighted residual factors for all reflections included in the refinement: 0.174
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No