Information card for entry 4001223

Structure parameters

• Formula: C36 H44 N2 O2
• Calculated formula: C36 H44 N2 O2
• SMILES: CCCCCCCC[n+]1cc(c2c1cccc2)=C1C([O-])=C(C1=O)c1cn(c2c1cccc2)CCCCCCCC
• Title of publication: Indolic Squaraines as Two-Photon Absorbing Dyes in the Visible Region: X-ray Structure, Electrochemical, and Nonlinear Optical Characterization
• Authors of publication: Beverina, Luca; Crippa, Maurizio; Salice, Patrizio; Ruffo, Riccardo; Ferrante, Camilla; Fortunati, Ilaria; Signorini, Raffaella; Mari, Claudio Maria; Bozio, Renato; Facchetti, Antonio; Pagani, Giorgio A.
• Journal of publication: Chemistry of Materials
• Year of publication: 2008
• Journal volume: 20
• Journal issue: 10
• Pages of publication: 3242
• a: 7.9237 ± 0.0019 Å
• b: 8.468 ± 0.002 Å
• c: 12.089 ± 0.003 Å
• α: 95.784 ± 0.006°
• β: 97.426 ± 0.006°
• γ: 111.029 ± 0.006°
• Cell volume: 741.2 ± 0.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1162
• Residual factor for significantly intense reflections: 0.087
• Weighted residual factors for significantly intense reflections: 0.2052
• Weighted residual factors for all reflections included in the refinement: 0.2167
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No