Information card for entry 4333118

Structure parameters

• Formula: C34 H46 Cl3 Cu3 N6 O4
• Calculated formula: C34 H46 Cl3 Cu3 N6 O4
• SMILES: [Cu]1234[Cu]5([Cl]1)([N]1=C(c6cccc(C7=[N]2[C@H](CO7)C(C)C)[n]36)OC[C@@H]1C(C)C)[N]1[C@H](COC=1c1cccc(C2=[N]4[C@H](CO2)C(C)C)[n]51)C(C)C.[Cu](Cl)Cl
• Title of publication: Tetra-, Di-, and Mononuclear Copper(I) Complexes Containing (S,S)-iPr-pybox and (R,R)-Ph-pybox Ligands
• Authors of publication: Díez, Josefina; Gamasa, M. Pilar; Panera, María
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 25
• Pages of publication: 10043 - 10045
• a: 11.744 ± 0.0001 Å
• b: 11.744 ± 0.0001 Å
• c: 23.9252 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2857.71 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 145
• Hermann-Mauguin space group symbol: P 32
• Hall space group symbol: P 32
• Residual factor for all reflections: 0.0534
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.133
• Weighted residual factors for all reflections included in the refinement: 0.1355
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No