Information card for entry 4334101

Structure parameters

• Formula: C11 H8 Br Cl2 Hg N3 O
• Calculated formula: C11 H8 Br Cl2 Hg N3 O
• SMILES: c1c[n](cc(C(=O)Nc2cc(ccc2)Br)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: 16.4086 ± 0.0002 Å
• b: 13.2074 ± 0.0002 Å
• c: 13.1793 ± 0.0002 Å
• α: 90°
• β: 104.499 ± 0.001°
• γ: 90°
• Cell volume: 2765.19 ± 0.07 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0493
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0528
• Weighted residual factors for all reflections included in the refinement: 0.0574
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No