Information card for entry 7215165

Structure parameters

• Formula: C22 H16 Br2 F2 Hg N6 O2
• Calculated formula: C22 H16 Br2 F2 Hg N6 O2
• SMILES: c1cncc(C(=O)Nc2c(cccc2)F)n1.Br[Hg]Br.c1cncc(C(=O)Nc2c(cccc2)F)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: 4.1959 ± 0.0013 Å
• b: 11.098 ± 0.004 Å
• c: 13.238 ± 0.004 Å
• α: 105.92 ± 0.03°
• β: 94.03 ± 0.03°
• γ: 92.17 ± 0.03°
• Cell volume: 590.3 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1465
• Residual factor for significantly intense reflections: 0.1196
• Weighted residual factors for significantly intense reflections: 0.3144
• Weighted residual factors for all reflections included in the refinement: 0.3452
• Goodness-of-fit parameter for all reflections included in the refinement: 1.309
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No