Information card for entry 7047591

Structure parameters

• Formula: C53 H41 Cl Hg N4
• Calculated formula: C53 H40 Cl Hg N4
• 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: 41.823 ± 0.002 Å
• b: 41.823 ± 0.002 Å
• c: 9.8448 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 17220.2 ± 1.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0648
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1144
• Weighted residual factors for all reflections included in the refinement: 0.1189
• Goodness-of-fit parameter for all reflections included in the refinement: 1.187
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No