Information card for entry 4028210

Structure parameters

• Formula: C25 H34 B N5 O
• Calculated formula: C25 H34 B N5 O
• SMILES: [n]12c3N=C(N[B]2(NC(=Nc1ccc3)C1CCCCC1)c1ccccc1)C1CCCCC1.O
• Title of publication: Fluorescent Modular Boron Systems Based on NNN- and ONO-Tridentate Ligands: Self-Assembly and Cell Imaging
• Authors of publication: Christoph Glotzbach; Ulrike Kauscher; Jens Voskuhl; N. Seda Kehr; Marc C. A. Stuart; Roland Fröhlich; Hans J. Galla; Bart Jan Ravoo; Kazuhiko Nagura; Shohei Saito; Shigehiro Yamaguchi; Ernst-Ulrich Würthwein
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 4410 - 4418
• a: 21.589 ± 0.003 Å
• b: 21.589 ± 0.003 Å
• c: 26.933 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 10871 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0656
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1306
• Weighted residual factors for all reflections included in the refinement: 0.1358
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No