Information card for entry 7229928

Structure parameters

• Formula: C13 H12 Hg I2 N4 O
• Calculated formula: C13 H12 Hg I2 N4 O
• SMILES: [Hg]1(I)(I)[n]2ccccc2C(C)=[N]1NC(=O)c1cnccc1
• Title of publication: Recurrent supramolecular motifs in discrete complexes and coordination polymers based on mercury halides: prevalence of chelate ring stacking and substituent effects
• Authors of publication: Mahmoudi, Ghodrat; Zaręba, Jan K.; Bauzá, Antonio; Kubicki, Maciej; Bartyzel, Agata; Keramidas, Anastasios D.; Butusov, Leonid; Mirosław, Barbara; Frontera, Antonio
• Journal of publication: CrystEngComm
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 8
• Pages of publication: 1065
• a: 9.4971 ± 0.001 Å
• b: 19.796 ± 0.002 Å
• c: 9.2661 ± 0.001 Å
• α: 90°
• β: 96.913 ± 0.01°
• γ: 90°
• Cell volume: 1729.4 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0352
• Residual factor for significantly intense reflections: 0.0254
• Weighted residual factors for significantly intense reflections: 0.0753
• Weighted residual factors for all reflections included in the refinement: 0.0779
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No