Information card for entry 7029378

Structure parameters

• Formula: C15 H11 Br2 Hg N3 O
• Calculated formula: C15 H11 Br2 Hg N3 O
• SMILES: c1c[n](cc(C(=O)Nc2cc3ccccc3cc2)n1)[Hg](Br)Br
• Title of publication: Effect of robust π-π stacking synthon on the formation of mercury coordination compounds; an unusual pseudo-square planar geometry.
• Authors of publication: Khavasi, Hamid Reza; Mir Mohammad Sadegh, Bahareh
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 14
• Pages of publication: 5564 - 5573
• a: 7.446 ± 0.003 Å
• b: 11.885 ± 0.005 Å
• c: 18.079 ± 0.008 Å
• α: 90°
• β: 97.47 ± 0.03°
• γ: 90°
• Cell volume: 1586.3 ± 1.2 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0679
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.1251
• Weighted residual factors for all reflections included in the refinement: 0.1317
• Goodness-of-fit parameter for all reflections included in the refinement: 1.134
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No