Information card for entry 7704722

Structure parameters

• Formula: C23 H18 B Br N2
• Calculated formula: C23 H18 B Br N2
• SMILES: Brc1c([N]2=Cc3n(ccc3)[B]2(c2ccccc2)c2ccccc2)cccc1
• 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: 13.7466 ± 0.0007 Å
• b: 15.6514 ± 0.0008 Å
• c: 18.1015 ± 0.0009 Å
• α: 97.133 ± 0.003°
• β: 96.005 ± 0.003°
• γ: 91.09 ± 0.003°
• Cell volume: 3841.2 ± 0.3 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: 0.101
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1022
• Weighted residual factors for all reflections included in the refinement: 0.1145
• Goodness-of-fit parameter for all reflections included in the refinement: 0.944
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No