Information card for entry 1502733

Structure parameters

• Formula: C38.5 H38.75 F12 N3.25 O0.5 P2
• Calculated formula: C38.5 H38.75 F12 N3.25 O0.5 P2
• SMILES: N(c1ccccc1)(c1ccccc1)c1ccc(cc1)/C=C/C=C/c1cc2[n+](cc1)CCC[n+]1c2cc(cc1)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O(CC)CC.N#CC
• Title of publication: Quadratic and cubic nonlinear optical properties of salts of diquat-based chromophores with diphenylamino substituents.
• Authors of publication: Coe, Benjamin J.; Fielden, John; Foxon, Simon P.; Helliwell, Madeleine; Brunschwig, Bruce S.; Asselberghs, Inge; Clays, Koen; Olesiak, Joanna; Matczyszyn, Katarzyna; Samoc, Marek
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2010
• Journal volume: 114
• Journal issue: 45
• Pages of publication: 12028 - 12041
• a: 8.0652 ± 0.0019 Å
• b: 13.81 ± 0.003 Å
• c: 20.684 ± 0.005 Å
• α: 106.539 ± 0.004°
• β: 99.424 ± 0.004°
• γ: 96.092 ± 0.004°
• Cell volume: 2150.1 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.169
• Residual factor for significantly intense reflections: 0.0958
• Weighted residual factors for significantly intense reflections: 0.2297
• Weighted residual factors for all reflections included in the refinement: 0.2637
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No