Information card for entry 4505589

Structure parameters

• Formula: C44.5 H45 Br6 Cl Hg3 S4
• Calculated formula: C44 H44 Br6 Hg3 S4
• Title of publication: Counterion and Steric Effects in Self-Assembled HgX2‒Thioether Coordination Polymers
• Authors of publication: Carnes, Matthew E.; Lindquist, Nathan R.; Zakharov, Lev N.; Johnson, Darren W.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 3
• Pages of publication: 1579
• a: 9.6413 ± 0.0009 Å
• b: 14.9426 ± 0.0013 Å
• c: 18.6698 ± 0.0017 Å
• α: 78.188 ± 0.002°
• β: 79.913 ± 0.002°
• γ: 76.601 ± 0.002°
• Cell volume: 2537.9 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0372
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0701
• Weighted residual factors for all reflections included in the refinement: 0.0733
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No