Information card for entry 1567469

Structure parameters

• Formula: C104 H141 I N6 O4 Zn
• Calculated formula: C98 H123 I N6 O2 Zn
• Title of publication: Aromatic Heterobicycle-Fused Porphyrins: Impact on Aromaticity and Excited State Electron Transfer Leading to Long-Lived Charge Separation
• Authors of publication: Moss, Austen; Jang, Youngwoo B.; Arvidson, Jacob; Nesterov, Vladimir; D'Souza, Francis; Wang, Hong
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 9.3273 ± 0.0004 Å
• b: 15.4601 ± 0.0006 Å
• c: 34.2082 ± 0.001 Å
• α: 90.976 ± 0.003°
• β: 92.533 ± 0.003°
• γ: 95.704 ± 0.003°
• Cell volume: 4902.5 ± 0.3 ų
• Cell temperature: 220 ± 0.8 K
• Ambient diffraction temperature: 220 ± 0.8 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: 0.1373
• Residual factor for significantly intense reflections: 0.1157
• Weighted residual factors for significantly intense reflections: 0.3237
• Weighted residual factors for all reflections included in the refinement: 0.3407
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No