Information card for entry 7226861

Structure parameters

• Formula: C13 H14 Hg I2 N4 O2
• Calculated formula: C13 H12 Hg I2 N4 O2
• SMILES: [Hg]1(I)(I)([n]2ccccc2C(C)=[N]1NC(=O)c1ccccn1)[OH2]
• 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: 7.6855 ± 0.0015 Å
• b: 7.8344 ± 0.0016 Å
• c: 8.1579 ± 0.0016 Å
• α: 91.15 ± 0.03°
• β: 104.78 ± 0.03°
• γ: 116.81 ± 0.03°
• Cell volume: 418.7 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0368
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0788
• Weighted residual factors for all reflections included in the refinement: 0.0814
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No