Information card for entry 4518212

Structure parameters

• Formula: C24 H20 Cl4 Hg N4 O
• Calculated formula: C24 H20 Cl4 Hg N4 O
• SMILES: [Hg](Cl)(Cl)([Cl-])[Cl-].n1cccc2c1c1[nH+]cccc1cc2.n1cccc2ccc3ccc[nH+]c3c12.O
• Title of publication: Influence of Aromatic Cations on the Structural Arrangement of Hg(II) Halides.
• Authors of publication: Sánchez-Férez, Francisco; Solans-Monfort, Xavier; Calvet, Teresa; Font-Bardia, Mercè; Pons, Josefina
• Journal of publication: ACS omega
• Year of publication: 2020
• Journal volume: 5
• Journal issue: 45
• Pages of publication: 29357 - 29372
• a: 16.3186 ± 0.0006 Å
• b: 10.696 ± 0.0004 Å
• c: 14.6085 ± 0.0005 Å
• α: 90°
• β: 107.856 ± 0.001°
• γ: 90°
• Cell volume: 2427 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0241
• Residual factor for significantly intense reflections: 0.0223
• Weighted residual factors for significantly intense reflections: 0.054
• Weighted residual factors for all reflections included in the refinement: 0.0547
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No