Information card for entry 1571783

Structure parameters

• Formula: C96 H108 N4 Pt Si4
• Calculated formula: C96 H108 N4 Pt Si4
• SMILES: c12=C(c3[n]4[Pt]56n2c(=C(C#C[Si](C(C)C)(C(C)C)C(C)C)c2c7cc8ccccc8cc7c(=C(c7c8cc9ccccc9cc8c(n57)C(=c4c4cc5ccccc5cc34)C#C[Si](C(C)C)(C(C)C)C(C)C)C#C[Si](C(C)C)(C(C)C)C(C)C)[n]62)c2c1cc1ccccc1c2)C#C[Si](C(C)C)(C(C)C)C(C)C
• Title of publication: Synergistic <i>meso</i>-β regulation of porphyrins: squeezing the band gap into the near-infrared I/II region.
• Authors of publication: Qu, Chulin; Gong, Xinxin; Sun, Yufen; Gao, Hu; Cai, Fangjian; Zhao, Yue; Wu, Fan; Shen, Zhen
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 27
• Pages of publication: 10491 - 10498
• a: 19.3505 ± 0.0003 Å
• b: 19.3505 ± 0.0003 Å
• c: 21.7466 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8142.8 ± 0.3 ų
• Cell temperature: 193 K
• Ambient diffraction temperature: 193 K
• Number of distinct elements: 5
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0236
• Residual factor for significantly intense reflections: 0.0207
• Weighted residual factors for significantly intense reflections: 0.0534
• Weighted residual factors for all reflections included in the refinement: 0.0546
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No