Information card for entry 7223164

Structure parameters

• Formula: C47 H43 Hg2 I4 N6 O5.5 S1.5
• Calculated formula: C44 H34 Hg2 I4 N6 O4
• SMILES: [Hg]1([I][Hg](I)(I)I)=C2N(c3c(N2CCOc2c4C(=O)c5c(C(=O)c4ccc2)cccc5OCCN2C=1N(c1ccccc21)Cc1ncccc1)cccc3)Cc1ncccc1
• Title of publication: Preparation and structure of NHC Hg(ii) and Ag(i) macrometallocycles
• Authors of publication: Liu, Qing-Xiang; Liu, Rui; Ding, Yue; Zhao, Xiao-Jun; Zhao, Zhi-Xiang; Zhang, Wei
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 48
• Pages of publication: 9380
• a: 12.5139 ± 0.0008 Å
• b: 26.9719 ± 0.0017 Å
• c: 16.546 ± 0.0011 Å
• α: 90°
• β: 92.418 ± 0.001°
• γ: 90°
• Cell volume: 5579.7 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0695
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.1696
• Weighted residual factors for all reflections included in the refinement: 0.1747
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No