Information card for entry 1518735

Structure parameters

• Formula: C46 H34 N4 O4
• Calculated formula: C46 H34 N4 O4
• SMILES: O=N(=O)c1cc(/C=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)c(N(=O)=O)cc1/C=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1
• Title of publication: Comparison between Theoretically and Experimentally Determined Electronic Properties: Applications to Two-Photon Singlet Oxygen Sensitizers.
• Authors of publication: Nielsen, Christian Benedikt Orea; Sørensen, Henning Osholm; Kongsted, Jacob
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2015
• Journal volume: 119
• Journal issue: 10
• Pages of publication: 1906 - 1916
• a: 10.981 ± 0.002 Å
• b: 16.009 ± 0.0019 Å
• c: 19.987 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3513.6 ± 0.8 ų
• Cell temperature: 122 ± 1 K
• Ambient diffraction temperature: 122 ± 1 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0908
• Residual factor for significantly intense reflections: 0.062
• Weighted residual factors for significantly intense reflections: 0.1469
• Weighted residual factors for all reflections included in the refinement: 0.1686
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No