Information card for entry 7155078

Structure parameters

• Formula: C38 H34 B2 N4 O6
• Calculated formula: C38 H34 B2 N4 O6
• SMILES: [B]12(O[C@H]3OC[C@@H](O)[C@H]4O[B]5(O[C@@H]4[C@H]3O1)[n]1c(=C(c3n5ccc3)c3ccc(cc3)C)ccc1)[n]1cccc1=C(c1n2ccc1)c1ccc(cc1)C
• Title of publication: Lighting up sugars: fluorescent BODIPY-gluco-furanose and -septanose conjugates linked by direct B-O-C bonds.
• Authors of publication: Liu, Bowen; Novikova, Nina; Simpson, M. Cather; Timmer, Mattie S. M.; Stocker, Bridget L.; Söhnel, Tilo; Ware, David C.; Brothers, Penelope J.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 23
• Pages of publication: 5205 - 5209
• a: 11.3239 ± 0.0005 Å
• b: 12.888 ± 0.0007 Å
• c: 25.7528 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3758.4 ± 0.3 ų
• Cell temperature: 99.97 ± 0.15 K
• Ambient diffraction temperature: 99.97 ± 0.15 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0534
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.129
• Weighted residual factors for all reflections included in the refinement: 0.1326
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No