Information card for entry 4001222

Structure parameters

• Formula: C38 H48 N2 O2
• Calculated formula: C38 H48 N2 O2
• SMILES: O=C1C(=c2c([n+](c3c2cccc3)CCCCCCCC)C)C([O-])=C1c1c2ccccc2n(c1C)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: 8.6408 ± 0.0008 Å
• b: 12.9692 ± 0.0013 Å
• c: 14.3498 ± 0.0014 Å
• α: 79.901 ± 0.002°
• β: 79.483 ± 0.002°
• γ: 83.439 ± 0.002°
• Cell volume: 1551 ± 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: 0.0941
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1082
• Weighted residual factors for all reflections included in the refinement: 0.124
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No