Information card for entry 4340051

Structure parameters

• Formula: C34 H30 Cl4 N2 O2 Zn
• Calculated formula: C33 H38 Cl4 N2 O2 Zn
• SMILES: C([NH+](Cc1ccccc1)Cc1ccccc1)CC[NH+](Cc1ccccc1)Cc1ccccc1.OC.Cl[Zn](Cl)([Cl-])[Cl-].OC
• 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: 10.976 ± 0.018 Å
• b: 16.39 ± 0.03 Å
• c: 19.97 ± 0.04 Å
• α: 90°
• β: 97.652 ± 0.017°
• γ: 90°
• Cell volume: 3561 ± 11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0791
• Residual factor for significantly intense reflections: 0.063
• Weighted residual factors for significantly intense reflections: 0.2023
• Weighted residual factors for all reflections included in the refinement: 0.2189
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No