Information card for entry 4513033

Structure parameters

• Formula: C34 H40 Cl4 Hg N3 O
• Calculated formula: C34 H41 Cl4 Hg N3 O
• SMILES: [Hg](Cl)(Cl)([Cl-])[Cl-].O.[NH+](Cc1ccccc1)(CCCC[NH+](Cc1ccccc1)Cc1ccccc1)Cc1ccccc1.N#CC
• Title of publication: Tuning the Inclusion Properties and Solid-State Reactivity of Second Sphere Adducts Using Conformationally Flexible Bidentate Ligands
• Authors of publication: Guo, Fang; Wang, Xu; Guan, Hong-yu; Yu, Hai-bin; Li, Lei; Chen, Shan-shan; Famulari, Antonino; Martí-Rujas, Javier
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 6
• Pages of publication: 2842
• a: 9.3246 ± 0.0006 Å
• b: 19.2529 ± 0.0012 Å
• c: 20.0677 ± 0.0012 Å
• α: 90°
• β: 91.49 ± 0.002°
• γ: 90°
• Cell volume: 3601.4 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0239
• Residual factor for significantly intense reflections: 0.0236
• Weighted residual factors for significantly intense reflections: 0.0636
• Weighted residual factors for all reflections included in the refinement: 0.064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No