Information card for entry 7159749

Structure parameters

• Formula: C44 H31 Br4 N3
• Calculated formula: C44 H31 Br4 N3
• SMILES: Brc1c2nc(c1Br)C(=c1nc(c(Br)c1Br)/C(=C(\c1[nH]c(cc1)C=2c1ccc(cc1)C)c1ccc(cc1)C)c1ccc(cc1)C)c1ccc(cc1)C
• Title of publication: Synthesis of unsymmetrical 2,3,7,8-tetrabromo <i>meso</i>-5,10,11,16-tetraaryl- triphyrin(2.1.1) and its use in the synthesis of sterically crowded 2,3,5,7,8,10,11,16-octaarylated triphyrin(2.1.1)s.
• Authors of publication: Sharma, Akrti; Kaur, Gurpreet; Ravikanth, Mangalampalli
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2024
• Journal volume: 22
• Journal issue: 4
• Pages of publication: 838 - 849
• a: 41.29 ± 0.03 Å
• b: 8.552 ± 0.007 Å
• c: 23.83 ± 0.02 Å
• α: 90°
• β: 113.027 ± 0.016°
• γ: 90°
• Cell volume: 7744 ± 11 ų
• Cell temperature: 301 ± 2 K
• Ambient diffraction temperature: 301 K
• Number of distinct elements: 4
• 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: 0.1683
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.097
• Weighted residual factors for all reflections included in the refinement: 0.1273
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No