Information card for entry 1546985

Structure parameters

• Formula: C35 H29 Cl N2 O6
• Calculated formula: C35 H29 Cl N2 O6
• SMILES: Cl(=O)(=O)(=O)[O-].O(c1ccc2[N+](=C/C=C/c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3c(c2c1)cc(OC)cc3)C
• Title of publication: Deep Blue Asymmetrical Streptocyanine Dyes: Synthesis, Spectroscopic Characterizations, and Ion-Specific Cooperative Adsorption at the Surface of TiO2 Anatase Nanoparticles
• Authors of publication: Harlé, Jean-Baptiste; Mine, Shinya; Kamegawa, Takashi; Nguyen, Van Tay; Maeda, Takeshi; Nakazumi, Hiroyuki; Fujiwara, Hideki
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2017
• Journal volume: 121
• Journal issue: 28
• Pages of publication: 15049
• a: 15.576 ± 0.004 Å
• b: 13.62 ± 0.003 Å
• c: 30.334 ± 0.008 Å
• α: 90°
• β: 92.976 ± 0.006°
• γ: 90°
• Cell volume: 6427 ± 3 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0941
• Weighted residual factors for all reflections included in the refinement: 0.1188
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No