Information card for entry 7227653

Structure parameters

• Formula: C44 H28 F8 Hg3 I6 N12 O4
• Calculated formula: C44 H28 F8 Hg3 I6 N12 O4
• SMILES: c1c[n](cc(C(=O)Nc2c(ccc(F)c2)F)n1)[Hg](I)(I)[I][Hg][I][Hg](I)(I)[n]1ccnc(c1)C(=O)Nc1c(ccc(F)c1)F.n1ccncc1C(=O)Nc1cc(F)ccc1F.Fc1c(NC(=O)c2nccnc2)cc(F)cc1
• 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: 7.8051 ± 0.0009 Å
• b: 13.136 ± 0.0015 Å
• c: 14.1342 ± 0.0015 Å
• α: 78.497 ± 0.009°
• β: 85.326 ± 0.009°
• γ: 85.781 ± 0.01°
• Cell volume: 1412.9 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0953
• Residual factor for significantly intense reflections: 0.0875
• Weighted residual factors for significantly intense reflections: 0.1825
• Weighted residual factors for all reflections included in the refinement: 0.1919
• Goodness-of-fit parameter for all reflections included in the refinement: 0.935
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No