Information card for entry 7223162

Structure parameters

• Formula: C40 H35 Hg2 I4 N5 O4
• Calculated formula: C40 H35 Hg2 I4 N5 O4
• SMILES: [Hg]([I][Hg]1=C2N(Cc3ccccc3)C=CN2CCOc2c3C(=O)c4c(OCCN5C=CN(C=15)Cc1ccccc1)cccc4C(=O)c3ccc2)(I)(I)I.N#CC
• 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: 9.108 ± 0.002 Å
• b: 15.513 ± 0.003 Å
• c: 30.601 ± 0.007 Å
• α: 90°
• β: 90.472 ± 0.003°
• γ: 90°
• Cell volume: 4323.5 ± 1.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0473
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.0996
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No