Information card for entry 7107077

Structure parameters

• Formula: C22 H24 B F2 N2 O S
• Calculated formula: C22 H24 B F2 N2 O S
• SMILES: s1cccc1/C=C/c1[n]2c(=Cc3c(O[B]2(F)F)cc(cc3)N(CC)CC)c(c1)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: 20.366 ± 0.009 Å
• b: 7.556 ± 0.003 Å
• c: 27.882 ± 0.012 Å
• α: 90°
• β: 106.43 ± 0.03°
• γ: 90°
• Cell volume: 4115 ± 3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.2096
• Residual factor for significantly intense reflections: 0.0802
• Weighted residual factors for significantly intense reflections: 0.1924
• Weighted residual factors for all reflections included in the refinement: 0.249
• Goodness-of-fit parameter for all reflections included in the refinement: 0.912
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No