Information card for entry 1570064

Structure parameters

• Formula: C29 H17 B F2 N4 O
• Calculated formula: C29 H17 B F2 N4 O
• SMILES: Fc1nccc2c1c1c(ccnc1F)[B]12Oc2c(c3[n]1c1ccccc1n3c1ccccc1)cccc2
• 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: 9.4037 ± 0.0004 Å
• b: 9.4998 ± 0.0005 Å
• c: 13.2405 ± 0.0006 Å
• α: 79.331 ± 0.004°
• β: 74.069 ± 0.004°
• γ: 80.373 ± 0.004°
• Cell volume: 1109.21 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0662
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1097
• Weighted residual factors for all reflections included in the refinement: 0.1187
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No