Information card for entry 7227655

Structure parameters

• Formula: C11 H7 Br2 F2 Hg N3 O
• Calculated formula: C11 H7 Br2 F2 Hg N3 O
• SMILES: c1c[n](cc(C(=O)Nc2c(ccc(c2)F)F)n1)[Hg](Br)Br
• Title of publication: Are fluorine-based contacts predictable? A case study in three similar coordination compounds
• Authors of publication: Khavasi, Hamid Reza; Rahimi, Narjes
• Journal of publication: CrystEngComm
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 10
• Pages of publication: 1361
• a: 6.7713 ± 0.0012 Å
• b: 12.7185 ± 0.0015 Å
• c: 33.489 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2884.1 ± 0.7 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: 0.0998
• Residual factor for significantly intense reflections: 0.0928
• Weighted residual factors for significantly intense reflections: 0.1944
• Weighted residual factors for all reflections included in the refinement: 0.1996
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No