Information card for entry 4334104

Structure parameters

• Formula: C11 H8 Br2 F Hg N3 O
• Calculated formula: C11 H8 Br2 F Hg N3 O
• SMILES: c1c[n](cc(C(=O)Nc2cc(ccc2)F)n1)[Hg](Br)Br
• 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: 6.7945 ± 0.0004 Å
• b: 12.5409 ± 0.0012 Å
• c: 33.507 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2855.1 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.2127
• Residual factor for significantly intense reflections: 0.1787
• Weighted residual factors for significantly intense reflections: 0.3595
• Weighted residual factors for all reflections included in the refinement: 0.3798
• Goodness-of-fit parameter for all reflections included in the refinement: 1.382
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No