Information card for entry 7051042

Structure parameters

• Formula: C60 H68 I2 N4 O11
• Calculated formula: C60 H68 I2 N4 O11
• SMILES: [I-].O.O.[O-]c1ccc(cc1)/C=C/c1cc[n+](CCO)cc1.Oc1ccc(cc1)/C=C/c1cc[n+](CCO)cc1
• Title of publication: Switching nonlinear optical properties by proton transfer in hydrogen-bonded merocyanine dyes: a theoretical investigation at the semi-empirical level
• Authors of publication: Lacroix, Pascal G.; Lepetit, Christine; Claude Daran, Jean
• Journal of publication: New Journal of Chemistry
• Year of publication: 2001
• Journal volume: 25
• Journal issue: 3
• Pages of publication: 451
• a: 8.8875 ± 0.0009 Å
• b: 11.9248 ± 0.0012 Å
• c: 26.99 ± 0.003 Å
• α: 91.405 ± 0.011°
• β: 94.482 ± 0.011°
• γ: 99.522 ± 0.011°
• Cell volume: 2810.4 ± 0.5 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for all reflections included in the refinement: 0.0329
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9349
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No