Information card for entry 7229931

Structure parameters

• Formula: C19 H18 Hg I2 N4 O2
• Calculated formula: C19 H18 Hg I2 N4 O2
• 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: 9.9325 ± 0.0018 Å
• b: 10.233 ± 0.002 Å
• c: 12.755 ± 0.003 Å
• α: 91.65 ± 0.02°
• β: 110.98 ± 0.02°
• γ: 106.46 ± 0.02°
• Cell volume: 1148.5 ± 0.5 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.1182
• Residual factor for significantly intense reflections: 0.0622
• Weighted residual factors for significantly intense reflections: 0.1458
• Weighted residual factors for all reflections included in the refinement: 0.1577
• Goodness-of-fit parameter for all reflections included in the refinement: 0.825
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No