Information card for entry 7062486

Structure parameters

• Formula: C30 H22 B N3 O2
• Calculated formula: C30 H22 B N3 O2
• SMILES: c1(ccccc1)[B]1(c2ccccc2)[n]2c(c3c4c(c5c(cccc5)n14)cc(C(=O)OC)n3)cccc2
• Title of publication: Synthesis of dual state emissive β-carboline boron complexes
• Authors of publication: Dutta, Kartik; Agrawal, Richa; Wadawale, A. P.; Gamre, Sunita; Mula, Soumyaditya
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 24
• Pages of publication: 11371 - 11375
• a: 16.0809 ± 0.0002 Å
• b: 9.8433 ± 0.0001 Å
• c: 31.2561 ± 0.0003 Å
• α: 90°
• β: 104.955 ± 0.001°
• γ: 90°
• Cell volume: 4779.92 ± 0.09 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0824
• Residual factor for significantly intense reflections: 0.0645
• Weighted residual factors for significantly intense reflections: 0.2004
• Weighted residual factors for all reflections included in the refinement: 0.2299
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No