Information card for entry 4334103

Structure parameters

• Formula: C22 H18 Br4 Hg2 N6 O2
• Calculated formula: C22 H18 Br4 Hg2 N6 O2
• Title of publication: Influence of Halogen Bonding Interaction on Supramolecular Assembly of Coordination Compounds; Head-to-Tail N...X Synthon Repetitivity
• Authors of publication: Hamid Reza Khavasi; Alireza Azhdari Tehrani
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 2891 - 2905
• a: 7.2762 ± 0.001 Å
• b: 15.4995 ± 0.0014 Å
• c: 12.0093 ± 0.0016 Å
• α: 90°
• β: 92.121 ± 0.011°
• γ: 90°
• Cell volume: 1353.5 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.0666
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1388
• Weighted residual factors for all reflections included in the refinement: 0.1456
• Goodness-of-fit parameter for all reflections included in the refinement: 1.195
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No