Information card for entry 4513032

Structure parameters

• Formula: C36 H41 Cl4 Hg N2 O2.5
• Calculated formula: C35.98 H44 Cl4 Hg N2 O2.59
• 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: 13.235 ± 0.003 Å
• b: 9.53 ± 0.0019 Å
• c: 30.364 ± 0.006 Å
• α: 90°
• β: 91.23 ± 0.03°
• γ: 90°
• Cell volume: 3828.9 ± 1.4 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0657
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.133
• Weighted residual factors for all reflections included in the refinement: 0.139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No