Information card for entry 4000448

Structure parameters

• Formula: C16 H14 F6 N3 P
• Calculated formula: C16 H14 F6 N3 P
• SMILES: [F-][P](F)(F)(F)(F)F.C[n+]1ccc(cc1)/N=N/c1ccc2c1ccccc2
• Title of publication: On the donating strength of azulene in various azulen-1-yl substituted cationic dyes: application in nonlinear optics
• Authors of publication: Liliana Cristian; Isabelle Sasaki; Pascal G. Lacroix; Bruno Donnadieu; Inge Asselberghs; Koen Clays; Alexandru C. Razus
• Journal of publication: Chemistry of Materials
• Year of publication: 2004
• a: 11.355 ± 0.002 Å
• b: 9.388 ± 0.002 Å
• c: 15.734 ± 0.003 Å
• α: 90°
• β: 105.45 ± 0.03°
• γ: 90°
• Cell volume: 1616.6 ± 0.5 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 5
• 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: 0.08
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0727
• Weighted residual factors for all reflections included in the refinement: 0.0841
• 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: Yes
• Has Fobs: No