Information card for entry 7047593

Structure parameters

• Formula: C53 H37 Hg I N4 O2
• Calculated formula: C53 H37 Hg I N4 O2
• Title of publication: The η1-H‒C…Hg agostic interactions in mercury complexes of N-confused porphyrin
• Authors of publication: Tung, Jo-Yu; Chen, Yi-Chun; Liu, Ta-Kang; Tsai, Wei-Joe; Lin, Hsiang-Yin; Chen, Jyh-Horung; Chang, Yu-Chang
• Journal of publication: Dalton Transactions
• Year of publication: 2018
• a: 31.7147 ± 0.0018 Å
• b: 31.7147 ± 0.0018 Å
• c: 18.769 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 18878 ± 2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0667
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0835
• Weighted residual factors for all reflections included in the refinement: 0.1009
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No