Information card for entry 7218949

Structure parameters

• Formula: C33 H33 I N2 O
• Calculated formula: C33 H33 I N2 O
• SMILES: [I-].n1(Cc2ccccc2)c2ccccc2c(c1)/C=C/C1=[N+](c2ccc3ccccc3c2C1(C)C)C.OC
• Title of publication: Synthesis, crystal structures, spectral properties of double N-alkylated dimethine cyanine dyes as well as their interaction with biomolecules and living cells
• Authors of publication: Jia, Hongliang; Lv, Ying; Wang, Shu; Sun, Dan; Wang, Lanying
• Journal of publication: RSC Adv.
• Year of publication: 2014
• a: 12.386 ± 0.0014 Å
• b: 10.3493 ± 0.0013 Å
• c: 22.395 ± 0.003 Å
• α: 90°
• β: 100.695 ± 0.002°
• γ: 90°
• Cell volume: 2820.9 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0777
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1224
• Weighted residual factors for all reflections included in the refinement: 0.1333
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No