Information card for entry 7219148

Structure parameters

• Formula: C38 H44 Hg2 I4 N4 O3 S
• Calculated formula: C38 H44 Hg2 I4 N4 O3 S
• SMILES: [Hg](I)([I][Hg]1(=C2N(c3ccccc3N2Cc2c(OCCOc3c(cccc3)CN3c4c(N(C=13)CCC)cccc4)cccc2)CCC)[O]=S(C)C)(I)I
• Title of publication: Structures of NHC Hg(ii) and Ag(i) complexes and selective recognition of nitrate anion
• Authors of publication: Liu, Qing-Xiang; Zhao, Zhi-Xiang; Zhao, Xiao-Jun; Wei, Qing; Chen, Ai-Hui; Li, Hui-Long; Wang, Xiu-Guang
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 6
• Pages of publication: 1358
• a: 11.7672 ± 0.0009 Å
• b: 19.2956 ± 0.0009 Å
• c: 19.0562 ± 0.0011 Å
• α: 90°
• β: 90.292 ± 0.001°
• γ: 90°
• Cell volume: 4326.8 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.039
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0917
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No