Information card for entry 7215168

Structure parameters

• Formula: C11 H8 Br2 Hg I N3 O
• Calculated formula: C11 H8 Br2 Hg I N3 O
• SMILES: c1c[n](cc(C(=O)Nc2c(cccc2)I)n1)[Hg](Br)Br
• Title of publication: The role of secondary bonding on supramolecular assembly of coordination compounds: diversity of coordination modes and supramolecular structures
• Authors of publication: Khavasi, Hamid Reza; Tahrani, Alireza Azhdari
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 29
• Pages of publication: 5799
• a: 7.893 ± 0.003 Å
• b: 8.012 ± 0.003 Å
• c: 13.861 ± 0.005 Å
• α: 101.27 ± 0.03°
• β: 92.18 ± 0.03°
• γ: 115 ± 0.03°
• Cell volume: 771.9 ± 0.6 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: 0.1388
• Residual factor for significantly intense reflections: 0.1121
• Weighted residual factors for significantly intense reflections: 0.2849
• Weighted residual factors for all reflections included in the refinement: 0.3025
• Goodness-of-fit parameter for all reflections included in the refinement: 1.183
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No