Information card for entry 1571799

Structure parameters

• Formula: C58 H50 B F2 N7
• Calculated formula: C58 H50 B F2 N7
• SMILES: F[B]1(F)[n]2c3c4[nH]c(c5nc(=C(c6[nH]c(C(=c7nc(c8[nH]c(c9n1c(C(=c2cc3)c1c(cc(cc1C)C)C)cc9)cc8)cc7)c1c(cc(cc1C)C)C)cc6)c1c(cc(cc1C)C)C)cc5)cc4
• Title of publication: The unprecedented strong paratropic ring current of a bis-Pd^II complex of 5,10,23-trimesityl [28]heptaphyrin(1.1.0.0.1.0.0).
• Authors of publication: Liu, Yang; Xu, Ling; Jin, Xiaorong; Yin, Bangshao; Rao, Yutao; Zhou, Mingbo; Song, Jianxin; Osuka, Atsuhiro
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 29
• Pages of publication: 11402 - 11407
• a: 11.9268 ± 0.0003 Å
• b: 27.7816 ± 0.0009 Å
• c: 16.3663 ± 0.0005 Å
• α: 90°
• β: 105.272 ± 0.003°
• γ: 90°
• Cell volume: 5231.4 ± 0.3 ų
• Cell temperature: 100 ± 0.9 K
• Ambient diffraction temperature: 100 ± 0.9 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0894
• Residual factor for significantly intense reflections: 0.0656
• Weighted residual factors for significantly intense reflections: 0.1563
• Weighted residual factors for all reflections included in the refinement: 0.1724
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No