Information card for entry 1518736

Structure parameters

• Formula: C55 H48 N2 O3
• Calculated formula: C55 H48 N2 O3
• SMILES: O(c1c(/C=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc(OC)c(c1)/C=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1)C.O(c1ccccc1)C
• 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: 10.069 ± 0.004 Å
• b: 13.876 ± 0.003 Å
• c: 16.5 ± 0.006 Å
• α: 109.803 ± 0.019°
• β: 94.46 ± 0.02°
• γ: 103.692 ± 0.02°
• Cell volume: 2075.7 ± 1.3 ų
• Cell temperature: 122 ± 1 K
• Ambient diffraction temperature: 122 ± 1 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: 0.0733
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1116
• Weighted residual factors for all reflections included in the refinement: 0.1255
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No