Information card for entry 1546983

Structure parameters

• Formula: C33 H25 Cl N2 O4
• Calculated formula: C33 H25 Cl N2 O3.97
• SMILES: Cl(=O)(=O)(=O)[O-].N(c1ccccc1)(c1ccccc1)c1ccc(cc1)/C=C/C=[N+]1c2ccccc2c2ccccc12
• 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: 8.906 ± 0.006 Å
• b: 19.873 ± 0.013 Å
• c: 15.385 ± 0.01 Å
• α: 90°
• β: 89.763 ± 0.011°
• γ: 90°
• Cell volume: 2723 ± 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: 0.0933
• Weighted residual factors for all reflections included in the refinement: 0.1107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No