Information card for entry 4032252

Structure parameters

• Formula: C67 H92 B2 N2 O5
• Calculated formula: C67 H92 B2 N2 O5
• SMILES: O1c2c(cc(cc2C(C)(C)C)C(C)(C)C)C=[N]2c3c(O[B@]12c1ccc(cc1)[B@]12Oc4c(cc(cc4C(C)(C)C)C(C)(C)C)C=[N]2c2c(O1)c(cc(c2)C(C)(C)C)C(C)(C)C)c(cc(c3)C(C)(C)C)C(C)(C)C.O=C(C)C.O1c2c(cc(cc2C(C)(C)C)C(C)(C)C)C=[N]2c3c(O[B@@]12c1ccc(cc1)[B@@]12Oc4c(cc(cc4C(C)(C)C)C(C)(C)C)C=[N]2c2c(O1)c(cc(c2)C(C)(C)C)C(C)(C)C)c(cc(c3)C(C)(C)C)C(C)(C)C.O=C(C)C
• Title of publication: Fluorescent Molecular Rotors of Organoboron Compounds from Schiff Bases: Synthesis, Viscosity, Reversible Thermochromism, Cytotoxicity, and Bioimaging Cells.
• Authors of publication: Ibarra-Rodrı Guez, Marisol; Muñoz-Flores, Blanca M; Dias, H. V. Rasika; Sánchez, Mario; Gomez-Treviño, Alberto; Santillan, Rosa; Farfán, Norberto; Jiménez-Pérez, Víctor M
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 5
• Pages of publication: 2375 - 2385
• a: 18.851 ± 0.006 Å
• b: 17.727 ± 0.006 Å
• c: 18.924 ± 0.006 Å
• α: 90°
• β: 96.903 ± 0.005°
• γ: 90°
• Cell volume: 6278 ± 4 ų
• Cell temperature: 101 ± 2 K
• Ambient diffraction temperature: 101.2 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: 0.1061
• Residual factor for significantly intense reflections: 0.0719
• Weighted residual factors for significantly intense reflections: 0.1758
• Weighted residual factors for all reflections included in the refinement: 0.1971
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No