Information card for entry 4340054

Structure parameters

• Formula: C30 H32 Cl2 Cu N2
• Calculated formula: C30 H32 Cl2 Cu N2
• SMILES: [Cu]1([N](Cc2ccccc2)(CC[N]1(Cc1ccccc1)Cc1ccccc1)Cc1ccccc1)(Cl)Cl
• 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: 9.9271 ± 0.0013 Å
• b: 13.026 ± 0.0017 Å
• c: 21.326 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2757.7 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1236
• Residual factor for significantly intense reflections: 0.073
• Weighted residual factors for significantly intense reflections: 0.1927
• Weighted residual factors for all reflections included in the refinement: 0.2223
• Goodness-of-fit parameter for all reflections included in the refinement: 0.863
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No