Information card for entry 4314185

Structure parameters

• Formula: C25 H24 Hg2 I4 N4
• Calculated formula: C25 H24 Hg2 I4 N4
• SMILES: c1[n]2c3ccccc3n1Cc1c(cc(c(c1C)Cn1c[n](c3ccccc13)[Hg]1([I][Hg]2(I)[I]1)I)C)C
• Title of publication: Formation of Dinuclear, Macrocyclic, and Chain Structures from HgI2 and a Semirigid Benzimidazole-Based Bridging Ligand: An Example of Ring-Opening Supramolecular Isomerism
• Authors of publication: Cheng-Yong Su; Andrea M. Goforth; Mark D. Smith; Hans-Conrad zur Loye
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 5685 - 5692
• a: 8.0385 ± 0.0008 Å
• b: 19.1301 ± 0.0018 Å
• c: 9.8324 ± 0.0009 Å
• α: 90°
• β: 90.91 ± 0.002°
• γ: 90°
• Cell volume: 1511.8 ± 0.2 ų
• Cell temperature: 150 ± 0.2 K
• Ambient diffraction temperature: 150 ± 0.2 K
• Number of distinct elements: 5
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0333
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0696
• Weighted residual factors for all reflections included in the refinement: 0.0706
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No