Information card for entry 4118339

Structure parameters

• Formula: C23 H32 N2 O2
• Calculated formula: C23 H32 N2 O2
• SMILES: O=C1C(=[N+]2CCCCC2)C([O-])=C1c1ccc(N(CCCC)CCCC)cc1
• Title of publication: Facile Access to Extremely Efficient Energy-Transfer Pairs via an Unexpected Reaction of Squaraines with Ketones
• Authors of publication: Shuaijun Yang; Jingsong You; Jingbo Lan; Ge Gao
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 11868 - 11871
• a: 8.111 ± 0.0003 Å
• b: 27.4246 ± 0.0009 Å
• c: 9.4351 ± 0.0004 Å
• α: 90°
• β: 90.6 ± 0.004°
• γ: 90°
• Cell volume: 2098.64 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1224
• Residual factor for significantly intense reflections: 0.0782
• Weighted residual factors for significantly intense reflections: 0.209
• Weighted residual factors for all reflections included in the refinement: 0.2416
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No