Information card for entry 1570062

Structure parameters

• Formula: C19 H10 B F2 N3 O
• Calculated formula: C19 H10 B F2 N3 O
• SMILES: Fc1nccc2c1c1c(ccnc1F)[B]12Oc2c3[n]1cccc3ccc2
• 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: 11.5664 ± 0.0016 Å
• b: 19.025 ± 0.002 Å
• c: 7.3449 ± 0.0009 Å
• α: 90°
• β: 108.05 ± 0.014°
• γ: 90°
• Cell volume: 1536.7 ± 0.3 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: 0.1125
• Residual factor for significantly intense reflections: 0.0611
• Weighted residual factors for significantly intense reflections: 0.1142
• Weighted residual factors for all reflections included in the refinement: 0.1488
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No