Information card for entry 1571784

Structure parameters

• Formula: C104 H128 Cl N5 Si4 Zn
• Calculated formula: C104 H128 Cl N5 Si4 Zn
• 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: 16.041 ± 0.001 Å
• b: 17.7484 ± 0.0011 Å
• c: 19.0998 ± 0.0012 Å
• α: 107.001 ± 0.003°
• β: 106.988 ± 0.003°
• γ: 94.445 ± 0.003°
• Cell volume: 4893.7 ± 0.5 ų
• Cell temperature: 193 K
• Ambient diffraction temperature: 193 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1918
• Residual factor for significantly intense reflections: 0.1177
• Weighted residual factors for significantly intense reflections: 0.2874
• Weighted residual factors for all reflections included in the refinement: 0.3321
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No