Information card for entry 4316191

Structure parameters

• Formula: C68 H64 Cl2 Cu2 N6 O14
• Calculated formula: C68 H64 Cl2 Cu2 N6 O14
• SMILES: [Cu]1234[O]([Cu]567[n]8c(c9c([O]16)ccc(O)c9)cccc8C[N]5(Cc1[n]7c(c5ccccc5)ccc1)Cc1ccccc1)c1c(c5[n]4c(ccc5)C[N]2(Cc2[n]3c(c3ccccc3)ccc2)Cc2ccccc2)cc(O)cc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O=C(C)C.O=C(C)C
• Title of publication: Oxygenation Chemistry at a Mononuclear Copper(II) Hydroquinone System with O2
• Authors of publication: Kae Tabuchi; Hideki Sugimoto; Atsushi Kunishita; Nobutaka Fujieda; Shinobu Itoh
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 6820 - 6822
• a: 12.747 ± 0.005 Å
• b: 13.428 ± 0.005 Å
• c: 18.511 ± 0.008 Å
• α: 90°
• β: 102.854 ± 0.006°
• γ: 90°
• Cell volume: 3089 ± 2 ų
• Cell temperature: 113.1 K
• Ambient diffraction temperature: 113.1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for all reflections included in the refinement: 0.0987
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No