Information card for entry 4506938

Structure parameters

• Formula: C44 H60 Cu2 N4 O24 P6
• Calculated formula: C44 H56 Cu2 N4 O24 P6
• SMILES: c1cccc2[n]1[Cu]1([n]3ccccc23)([O]=P(O)(O[Cu]2([n]3ccccc3c3cccc[n]23)([OH2])[O]=P(O)(O1)Cc1ccc(cc1)CP(=O)([O-])O)Cc1ccc(cc1)CP(=O)(O)[O-])[OH2].OP(=O)(O)Cc1ccc(CP(=O)(O)O)cc1.O.O.O.O
• Title of publication: Mechanistic Aspects for the Formation of Copper Dimer Bridged by Phosphonic Acid and Extending Its Dimensionality by Organic and Inorganic Linkers: Synthesis, Structural Characterization, Magnetic Properties, and Theoretical Studies
• Authors of publication: Tripuramallu, Bharat Kumar; Mukherjee, Sandip; Das, Samar K.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 11
• Pages of publication: 5579
• a: 7.506 ± 0.004 Å
• b: 11.972 ± 0.007 Å
• c: 15.631 ± 0.009 Å
• α: 86.158 ± 0.01°
• β: 79.073 ± 0.01°
• γ: 81.553 ± 0.01°
• Cell volume: 1363.1 ± 1.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0701
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.117
• Weighted residual factors for all reflections included in the refinement: 0.1252
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No