Information card for entry 7215170

Structure parameters

• Formula: C11 H8 Hg I3 N3 O
• Calculated formula: C11 H8 Hg I3 N3 O
• SMILES: c1c[n](cc(C(=O)Nc2c(cccc2)I)n1)[Hg](I)I
• 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: 14.3544 ± 0.0009 Å
• b: 7.8891 ± 0.0006 Å
• c: 14.744 ± 0.0011 Å
• α: 90°
• β: 99.842 ± 0.005°
• γ: 90°
• Cell volume: 1645.1 ± 0.2 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/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0694
• Residual factor for significantly intense reflections: 0.0619
• Weighted residual factors for significantly intense reflections: 0.1592
• Weighted residual factors for all reflections included in the refinement: 0.1653
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No