Information card for entry 2018501

Structure parameters

• Chemical name: bis{μ-1,2-bis[4-(pyridin-3-yl)phenoxy]ethane- κ^2^<i>N</i>:<i>N</i>'}bis[iodidomercury(II)]
• Formula: C48 H40 Hg2 I4 N4 O4
• Calculated formula: C48 H40 Hg2 I4 N4 O4
• SMILES: c1ccc2c[n]1[Hg](I)(I)[n]1cccc(c3ccc(OCCOc4ccc(c5ccc[n](c5)[Hg](I)(I)[n]5cccc(c6ccc(OCCOc7ccc2cc7)cc6)c5)cc4)cc3)c1
• Title of publication: The structures of three Hg~2~<i>X</i>~4~<i>L</i>~2~ macrocycles {<i>X</i> = Cl, Br and I, and <i>L</i> = 1,2-bis[4-(pyridin-3-yl)phenoxy]ethane} assembled from ether-bridged dipyridyl ligands
• Authors of publication: Wu, Dan; Qin, Na; Liu, Qi-Kui; Ma, Jian-Ping; Dong, Yu-Bin
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: m156 - m160
• a: 8.9444 ± 0.0016 Å
• b: 12.352 ± 0.002 Å
• c: 12.052 ± 0.002 Å
• α: 72.641 ± 0.002°
• β: 74.882 ± 0.002°
• γ: 77.62 ± 0.002°
• Cell volume: 1213.3 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0412
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0826
• Weighted residual factors for all reflections included in the refinement: 0.0858
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes