Information card for entry 4308085

Structure parameters

• Formula: C42 H52 Cl2 Cu3 N8 O6
• Calculated formula: C42 H52 Cl2 Cu3 N8 O6
• SMILES: c12ccccc1C[NH]1[Cu]34([O]2[Cu]2([O]5[Cu]67(Cl)[NH](Cc8c5cccc8)CC(C[NH]6Cc5c(cccc5)[O]27)O)[O]4c2ccccc2C[NH]3CC(C1)O)Cl.C(#N)C.C(#N)C.C(#N)C.C(#N)C
• Title of publication: Controlled Copper-Mediated Chlorination of Phenol Rings under Mild Conditions
• Authors of publication: Yu-Fei Song; Gerard A. van Albada; Jinkui Tang; Ilpo Mutikainen; Urho Turpeinen; Chiara Massera; Olivier Roubeau; José Sanchez Costa; Patrick Gamez; Jan Reedijk
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 4944 - 4950
• a: 11.992 ± 0.002 Å
• b: 17.992 ± 0.003 Å
• c: 11.908 ± 0.002 Å
• α: 90°
• β: 114.19 ± 0.03°
• γ: 90°
• Cell volume: 2343.7 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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 all reflections: 0.0696
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0817
• Weighted residual factors for all reflections included in the refinement: 0.0906
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No