Information card for entry 7226147

Structure parameters

• Formula: C15 H10 Br Cl2 Hg N3 O
• Calculated formula: C15 H10 Br Cl2 Hg N3 O
• SMILES: c1c[n](cc(C(=O)Nc2ccc(c3ccccc23)Br)n1)[Hg](Cl)Cl
• 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: 7.8032 ± 0.0007 Å
• b: 9.6586 ± 0.0009 Å
• c: 11.4038 ± 0.0011 Å
• α: 78.367 ± 0.007°
• β: 81.78 ± 0.007°
• γ: 76.496 ± 0.007°
• Cell volume: 814.39 ± 0.13 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0704
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.1046
• Weighted residual factors for all reflections included in the refinement: 0.1101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.191
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No