Information card for entry 4334100

Structure parameters

• Formula: C11 H8 Cl3 Hg N3 O
• Calculated formula: C11 H8 Cl3 Hg N3 O
• SMILES: c1c[n](cc(C(=O)Nc2cc(ccc2)Cl)n1)[Hg](Cl)Cl
• 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: 3.933 ± 0.0008 Å
• b: 12.012 ± 0.002 Å
• c: 15.803 ± 0.003 Å
• α: 109.56 ± 0.03°
• β: 96.68 ± 0.03°
• γ: 98.47 ± 0.03°
• Cell volume: 684.8 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0487
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1152
• Weighted residual factors for all reflections included in the refinement: 0.1167
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No