Information card for entry 1571798

Structure parameters

• Formula: C63 H59 Cl4 N9
• Calculated formula: C63 H59 Cl4 N9
• SMILES: [Cl-].ClC(Cl)Cl.[nH]1c2c3nc(=C(c4[nH]c(C(=c5nc(c6[nH]c(c7[nH+]c(=C(c8c(cc(cc8C)C)C)c8[nH]c(c1cc2)cc8)cc7)cc6)cc5)c1c(cc(cc1C)C)C)cc4)c1c(cc(cc1C)C)C)cc3.N#CC.CC#N
• 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: 10.7069 ± 0.0007 Å
• b: 16.7483 ± 0.0006 Å
• c: 31.0611 ± 0.0012 Å
• α: 90°
• β: 91.717 ± 0.004°
• γ: 90°
• Cell volume: 5567.4 ± 0.5 ų
• Cell temperature: 99.9 ± 0.5 K
• Ambient diffraction temperature: 99.9 ± 0.5 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0916
• Residual factor for significantly intense reflections: 0.0729
• Weighted residual factors for significantly intense reflections: 0.1843
• Weighted residual factors for all reflections included in the refinement: 0.1975
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No