Information card for entry 7226863

Structure parameters

• Formula: C18 H14 Br2 Hg N4 O
• Calculated formula: C18 H14 Br2 Hg N4 O
• SMILES: [Hg]1(Br)(Br)[n]2ccccc2C(=[N]1NC(=O)c1ccccn1)c1ccccc1
• 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: 9.3269 ± 0.0006 Å
• b: 11.5055 ± 0.0009 Å
• c: 18.7159 ± 0.0012 Å
• α: 79.29 ± 0.006°
• β: 77.048 ± 0.006°
• γ: 86.951 ± 0.006°
• Cell volume: 1923.1 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0739
• Residual factor for significantly intense reflections: 0.0705
• Weighted residual factors for significantly intense reflections: 0.1801
• Weighted residual factors for all reflections included in the refinement: 0.1871
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No