Information card for entry 1546984

Structure parameters

• Formula: C33 H25 B F4 N2 O2
• Calculated formula: C33 H25 B F4 N2 O2
• SMILES: [B](F)(F)(F)[F-].Oc1ccc2[N+](=C/C=C/c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3c(c2c1)cc(O)cc3
• 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: 9.469 ± 0.004 Å
• b: 10.302 ± 0.006 Å
• c: 14.831 ± 0.007 Å
• α: 100.015 ± 0.012°
• β: 93.889 ± 0.01°
• γ: 98.216 ± 0.016°
• Cell volume: 1403.7 ± 1.2 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.1255
• Weighted residual factors for all reflections included in the refinement: 0.1194
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No