Information card for entry 7704723

Structure parameters

• Formula: C23 H18 B Br N2
• Calculated formula: C23 H18 B Br N2
• SMILES: Brc1ccc([N]2=Cc3n(ccc3)[B]2(c2ccccc2)c2ccccc2)cc1
• Title of publication: Luminescent halogen-substituted 2-(N-arylimino)pyrrolyl boron complexes: the internal heavy-atom effect.
• Authors of publication: Rodrigues, Ana I.; Krishnamoorthy, Paramasivam; Gomes, Clara S. B.; Carmona, Nicolas; Di Paolo, Roberto E.; Pander, Piotr; Pina, João; Sérgio Seixas de Melo, J; Dias, Fernando B.; Calhorda, Maria José; Maçanita, António L; Morgado, Jorge; Gomes, Pedro T.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 29
• Pages of publication: 10185 - 10202
• a: 9.881 ± 0.002 Å
• b: 10.408 ± 0.002 Å
• c: 11.328 ± 0.003 Å
• α: 75.691 ± 0.011°
• β: 76.723 ± 0.011°
• γ: 82.882 ± 0.011°
• Cell volume: 1095.9 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1089
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.1412
• Weighted residual factors for all reflections included in the refinement: 0.1545
• Goodness-of-fit parameter for all reflections included in the refinement: 0.931
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No