Information card for entry 7029379

Structure parameters

• Formula: C30 H22 Hg I2 N6 O2
• Calculated formula: C30 H22 Hg I2 N6 O2
• SMILES: c1cncc(C(=O)Nc2cc3ccccc3cc2)n1.I[Hg]I.c1cncc(C(=O)Nc2cc3ccccc3cc2)n1
• Title of publication: Effect of robust π-π stacking synthon on the formation of mercury coordination compounds; an unusual pseudo-square planar geometry.
• Authors of publication: Khavasi, Hamid Reza; Mir Mohammad Sadegh, Bahareh
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 14
• Pages of publication: 5564 - 5573
• a: 29.313 ± 0.003 Å
• b: 6.8788 ± 0.0004 Å
• c: 15.5479 ± 0.0012 Å
• α: 90°
• β: 111.401 ± 0.007°
• γ: 90°
• Cell volume: 2918.9 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0915
• Residual factor for significantly intense reflections: 0.0905
• Weighted residual factors for significantly intense reflections: 0.1615
• Weighted residual factors for all reflections included in the refinement: 0.1818
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No