Information card for entry 7104735

Structure parameters

• Formula: C56 H55 Cl2 Cu2 N6 O14 P
• Calculated formula: C56 H55 Cl2 Cu2 N6 O14 P
• SMILES: C1c2ccccc2c2ccccc2C[N]21Cc1cccc[n]1[Cu]12([OH][Cu]2([N]3(Cc4ccccc4c4ccccc4C3)Cc3cccc[n]23)[O]=P(O1)(Oc1ccccc1)Oc1ccccc1)OCl(=O)(=O)=O.CC#N.CC#N.[O-]Cl(=O)(=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: 14.4129 ± 0.0003 Å
• b: 26.9168 ± 0.0005 Å
• c: 14.6457 ± 0.0003 Å
• α: 90°
• β: 98.074 ± 0.001°
• γ: 90°
• Cell volume: 5625.47 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0576
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1203
• Weighted residual factors for all reflections included in the refinement: 0.1398
• Goodness-of-fit parameter for all reflections included in the refinement: 1.148
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No