Information card for entry 7226865

Structure parameters

• Formula: C12 H10 Br2 Hg N4 O
• Calculated formula: C12 H10 Br2 Hg N4 O
• SMILES: c1cccc2C=[N]([Hg](Br)(Br)[n]12)NC(=O)c1ccccn1
• 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: 7.3839 ± 0.0007 Å
• b: 12.574 ± 0.0011 Å
• c: 15.6783 ± 0.0013 Å
• α: 90°
• β: 91.892 ± 0.005°
• γ: 90°
• Cell volume: 1454.9 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.04
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0575
• Weighted residual factors for all reflections included in the refinement: 0.06
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No