Information card for entry 4305924

Structure parameters

• Formula: C23 H25 Cl2 Cu N5 O8
• Calculated formula: C23 H25 Cl2 Cu N5 O8
• SMILES: [Cu]12([n]3ccccc3C[N]2(Cc2[n]1cccc2)Cc1ccccc1)([N]#CC)[N]#CC.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Reactions of Copper(II)-H2O2 Adducts Supported by Tridentate Bis(2-pyridylmethyl)amine Ligands: Sensitivity to Solvent and Variations in Ligand Substitution
• Authors of publication: Atsushi Kunishita; Joseph D. Scanlon; Hirohito Ishimaru; Kaoru Honda; Takashi Ogura; Masatatsu Suzuki; Christopher J. Cramer; Shinobu Itoh
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 8222 - 8232
• a: 25.19 ± 0.03 Å
• b: 10.717 ± 0.011 Å
• c: 21.45 ± 0.02 Å
• α: 90°
• β: 99.5 ± 0.05°
• γ: 90°
• Cell volume: 5711 ± 10 ų
• Cell temperature: 153.1 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 significantly intense reflections: 0.0621
• Weighted residual factors for all reflections included in the refinement: 0.0929
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No