Information card for entry 7215169

Structure parameters

• Formula: C22 H16 Cl2 Hg I2 N6 O2
• Calculated formula: C22 H16 Cl2 Hg I2 N6 O2
• SMILES: c1nc(c[n]([Hg]([n]2ccnc(c2)C(=O)Nc2c(cccc2)I)(Cl)Cl)c1)C(=O)Nc1c(cccc1)I
• Title of publication: The role of secondary bonding on supramolecular assembly of coordination compounds: diversity of coordination modes and supramolecular structures
• Authors of publication: Khavasi, Hamid Reza; Tahrani, Alireza Azhdari
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 29
• Pages of publication: 5799
• a: 43.913 ± 0.008 Å
• b: 4.098 ± 0.0006 Å
• c: 15.368 ± 0.003 Å
• α: 90°
• β: 104.707 ± 0.013°
• γ: 90°
• Cell volume: 2674.9 ± 0.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• 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: 0.0788
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for significantly intense reflections: 0.1261
• Weighted residual factors for all reflections included in the refinement: 0.1349
• Goodness-of-fit parameter for all reflections included in the refinement: 1.216
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No