Information card for entry 4340055

Structure parameters

• Formula: C61 H68 Cl8 Cu2 N4 O
• Calculated formula: C61 H68 Cl8 Cu2 N4 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: 9.318 ± 0.004 Å
• b: 15.815 ± 0.007 Å
• c: 21.419 ± 0.01 Å
• α: 92.167 ± 0.009°
• β: 92.094 ± 0.009°
• γ: 90.933 ± 0.009°
• Cell volume: 3152 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.2296
• Residual factor for significantly intense reflections: 0.0785
• Weighted residual factors for significantly intense reflections: 0.1516
• Weighted residual factors for all reflections included in the refinement: 0.213
• Goodness-of-fit parameter for all reflections included in the refinement: 0.943
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No