Information card for entry 7228034

Structure parameters

• Formula: C26 H29 I N2 O2
• Calculated formula: C26 H29 I N2 O2
• SMILES: [I-].O1C(=O)C(/C=C/C2=[N+](c3ccccc3C2(C)C)C)=Cc2c1cc(N(CC)CC)cc2
• Title of publication: Structural Implications on the Excitation Dynamics of Fluorescent 3H-Indolium Cations
• Authors of publication: Thapaliya, Ek Raj; Garcia-Amorós, Jaume; Nonell, Santi; Captain, Burjor; Raymo, Francisco M.
• Journal of publication: Phys. Chem. Chem. Phys.
• Year of publication: 2017
• a: 19.3336 ± 0.0015 Å
• b: 23.1519 ± 0.0018 Å
• c: 14.0857 ± 0.0012 Å
• α: 90°
• β: 130.241 ± 0.001°
• γ: 90°
• Cell volume: 4812.7 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0757
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0765
• Weighted residual factors for all reflections included in the refinement: 0.0895
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No