Information card for entry 7226866

Structure parameters

• Formula: C13 H14 Br2 Hg N4 O2
• Calculated formula: C13 H14 Br2 Hg N4 O2
• SMILES: [Hg]1(Br)(Br)[n]2ccccc2C=[N]1NC(=O)c1ccccn1.OC
• Title of publication: The role of unconventional stacking interactions in the supramolecular assemblies of Hg(ii) coordination compounds
• Authors of publication: Mahmoudi, Ghodrat; Bauzá, Antonio; Gurbanov, Atash V.; Zubkov, Fedor I.; Maniukiewicz, Waldemar; Rodríguez-Diéguez, Antonio; López-Torres, Elena; Frontera, Antonio
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 47
• Pages of publication: 9056
• a: 8.8275 ± 0.0002 Å
• b: 9.8653 ± 0.0002 Å
• c: 10.7261 ± 0.0003 Å
• α: 92.093 ± 0.002°
• β: 91.266 ± 0.002°
• γ: 114.712 ± 0.001°
• Cell volume: 847.26 ± 0.04 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0679
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0963
• Weighted residual factors for all reflections included in the refinement: 0.1246
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No