Information card for entry 7202900

Structure parameters

• Formula: C21 H21 F6 N2 O0 P
• Calculated formula: C21 H21 F6 N2 P
• SMILES: [P](F)(F)(F)(F)(F)[F-].N(C)(C)c1ccc(cc1)/C=C/c1cc[n+](cc1)c1ccccc1
• Title of publication: Polymorphism, crystal growth and characterization of an organic nonlinear optical material: DAPSH
• Authors of publication: Ruiz, Blanca; Coe, Benjamin J.; Gianotti, Reto; Gramlich, Volker; Jazbinsek, Mojca; Günter, Peter
• Journal of publication: CrystEngComm
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 9
• Pages of publication: 772
• a: 23.264 ± 0.002 Å
• b: 7.6256 ± 0.001 Å
• c: 35.89 ± 0.004 Å
• α: 90°
• β: 105.85 ± 0.009°
• γ: 90°
• Cell volume: 6124.9 ± 1.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.3874
• Residual factor for significantly intense reflections: 0.1553
• Weighted residual factors for significantly intense reflections: 0.3409
• Weighted residual factors for all reflections included in the refinement: 0.4715
• Goodness-of-fit parameter for all reflections included in the refinement: 0.969
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No