Information card for entry 7229930

Structure parameters

• Formula: C18 H13 Hg I N4 O
• Calculated formula: C18 H13 Hg I 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: 10.7093 ± 0.001 Å
• b: 15.1214 ± 0.0014 Å
• c: 11.4424 ± 0.0011 Å
• α: 90°
• β: 110.275 ± 0.001°
• γ: 90°
• Cell volume: 1738.2 ± 0.3 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 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: 0.0491
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0749
• Weighted residual factors for all reflections included in the refinement: 0.0799
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No