Information card for entry 7215162

Structure parameters

• Formula: C22 H16 Br2 Cl2 Hg N6 O2
• Calculated formula: C22 H16 Br2 Cl2 Hg N6 O2
• SMILES: c1c[n](cc(C(=O)Nc2c(cccc2)Cl)n1)[Hg](Br)Br.c1cncc(C(=O)Nc2c(cccc2)Cl)n1
• 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: 14.5572 ± 0.0007 Å
• b: 7.3163 ± 0.0004 Å
• c: 24.0305 ± 0.001 Å
• α: 90°
• β: 101.012 ± 0.004°
• γ: 90°
• Cell volume: 2512.2 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0823
• Residual factor for significantly intense reflections: 0.0713
• Weighted residual factors for significantly intense reflections: 0.1717
• Weighted residual factors for all reflections included in the refinement: 0.1798
• Goodness-of-fit parameter for all reflections included in the refinement: 1.187
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No