Information card for entry 7039360

Structure parameters

• Formula: C44 H33 Cl2 Cu N5 O8
• Calculated formula: C44 H33 Cl2 Cu N5 O8
• SMILES: c12cccc(C#Cc3ccccc3)[n]2[Cu]23([N](C1)(Cc1cccc(C#Cc4ccccc4)[n]21)Cc1cccc(C#Cc2ccccc2)[n]31)[N]#CC.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O
• Title of publication: Synthesis and structural analyses of phenylethynyl-substituted tris(2-pyridylmethyl)amines and their copper(ii) complexes.
• Authors of publication: Lim, Jaebum; Lynch, Vincent M.; Edupuganti, Ramakrishna; Ellington, Andrew; Anslyn, Eric V.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 26
• Pages of publication: 10585 - 10598
• a: 12.707 ± 0.0014 Å
• b: 13.155 ± 0.0015 Å
• c: 14.596 ± 0.002 Å
• α: 116.759 ± 0.003°
• β: 107.16 ± 0.003°
• γ: 90.037 ± 0.004°
• Cell volume: 2056 ± 0.4 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 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: 0.1118
• Residual factor for significantly intense reflections: 0.0787
• Weighted residual factors for significantly intense reflections: 0.1916
• Weighted residual factors for all reflections included in the refinement: 0.2074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.283
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No