Information card for entry 7104736

Structure parameters

• Formula: C40 H38 Cl2 Cu2 N4 O10
• Calculated formula: C40 H38 Cl2 Cu2 N4 O10
• SMILES: C1c2ccccc2c2ccccc2C[N]21Cc1cccc[n]1[Cu]12[OH][Cu]2([OH]1)(OCl(=O)(=O)=O)[N]1(Cc3ccccc3c3ccccc3C1)Cc1cccc[n]21.[O-]Cl(=O)(=O)=O
• Title of publication: First hexanuclear copper(II) pyrophosphate through hydrolysis of phosphodiester with a dicopper complex.
• Authors of publication: Sabiah, Shahulhameed; Varghese, Babu; Murthy, Narasimha N
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2009
• Journal volume: 34
• Journal issue: 37
• Pages of publication: 5636 - 5638
• a: 20.2323 ± 0.0008 Å
• b: 9.1681 ± 0.0004 Å
• c: 20.8139 ± 0.0008 Å
• α: 90°
• β: 95.76 ± 0.002°
• γ: 90°
• Cell volume: 3841.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0457
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0932
• Weighted residual factors for all reflections included in the refinement: 0.109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.171
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No