Information card for entry 7229927

Structure parameters

• Formula: C13 H12 Br4 Hg2 N4 O
• Calculated formula: C13 H12 Br4 Hg2 N4 O
• 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: 8.723 ± 0.0015 Å
• b: 14.244 ± 0.002 Å
• c: 16.507 ± 0.003 Å
• α: 90°
• β: 100.782 ± 0.003°
• γ: 90°
• Cell volume: 2014.8 ± 0.6 ų
• Cell temperature: 193 ± 1 K
• Ambient diffraction temperature: 193 ± 1 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: 0.0447
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0734
• Weighted residual factors for all reflections included in the refinement: 0.0776
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No