Information card for entry 7107076

Structure parameters

• Formula: C17 H21 B F2 N2 O
• Calculated formula: C17 H21 B F2 N2 O
• SMILES: [B]1(Oc2c(ccc(N(CC)CC)c2)C=c2[n]1c(cc2C)C)(F)F
• 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: 9.0254 ± 0.0019 Å
• b: 11.308 ± 0.002 Å
• c: 16.035 ± 0.004 Å
• α: 90°
• β: 93.845 ± 0.006°
• γ: 90°
• Cell volume: 1632.8 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0815
• Residual factor for significantly intense reflections: 0.0608
• Weighted residual factors for significantly intense reflections: 0.163
• Weighted residual factors for all reflections included in the refinement: 0.1788
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No