Information card for entry 4340052

Structure parameters

• Formula: C31.5 H38 Cl4 Hg N2 O0.5
• Calculated formula: C31.5 H36 Cl4 Hg N2 O0.5
• Title of publication: Synthesis of Chelating Complexes through Solid-State Dehydrochlorination Reactions via Second-Sphere-Coordination Interaction with Metal Chlorides: A Combined Experimental-Molecular Modeling Study.
• Authors of publication: Guan, Hong-Yu; Wang, Zhen; Famulari, Antonino; Wang, Xu; Guo, Fang; Martí-Rujas, Javier
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 14
• Pages of publication: 7438 - 7445
• a: 9.021 ± 0.0018 Å
• b: 11.826 ± 0.002 Å
• c: 30.945 ± 0.006 Å
• α: 90°
• β: 91.46 ± 0.03°
• γ: 90°
• Cell volume: 3300.2 ± 1.1 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0938
• Residual factor for significantly intense reflections: 0.0685
• Weighted residual factors for significantly intense reflections: 0.1835
• Weighted residual factors for all reflections included in the refinement: 0.2031
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No