Information card for entry 7226145

Structure parameters

• Formula: C15 H10 Br Hg I2 N3 O
• Calculated formula: C15 H10 Br Hg I2 N3 O
• SMILES: c1c[n](cc(C(=O)Nc2ccc(Br)c3ccccc23)n1)[Hg](I)I
• Title of publication: π-Stacking synthon repetitivity in coordination compounds
• Authors of publication: Khavasi, Hamid Reza; Kavand, Sima
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 25
• Pages of publication: 4760
• a: 10.133 ± 0.003 Å
• b: 6.7797 ± 0.0017 Å
• c: 13.077 ± 0.003 Å
• α: 90°
• β: 91.44 ± 0.02°
• γ: 90°
• Cell volume: 898.1 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0903
• Residual factor for significantly intense reflections: 0.0718
• Weighted residual factors for significantly intense reflections: 0.1856
• Weighted residual factors for all reflections included in the refinement: 0.199
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No