Information card for entry 1570066

Structure parameters

• Formula: C23 H12 B F2 N3 O2
• Calculated formula: C23 H12 B F2 N3 O2
• SMILES: o1c2[n](c3c1cccc3)[B]1(Oc3ccccc23)c2c(c(F)ncc2)c2c1ccnc2F
• Title of publication: Highly electron-deficient 3,6-diaza-9-borafluorene scaffolds for the construction of luminescent chelate complexes.
• Authors of publication: Adamek, Jan; Marek-Urban, Paulina H; Woźniak, Krzysztof; Durka, Krzysztof; Luliński, Sergiusz
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 43
• Pages of publication: 12133 - 12142
• a: 6.9943 ± 0.0001 Å
• b: 20.8883 ± 0.0002 Å
• c: 12.2162 ± 0.0001 Å
• α: 90°
• β: 96.442 ± 0.001°
• γ: 90°
• Cell volume: 1773.51 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0367
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0891
• Weighted residual factors for all reflections included in the refinement: 0.0905
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No