Information card for entry 4333117

Structure parameters

• Formula: C37 H53 Cu4 I4 N6 O4
• Calculated formula: C37 H53 Cu4 I4 N6 O4
• SMILES: CC(C)[C@H]1COC2c3cccc4C5=[N]([C@H](CO5)C(C)C)[Cu]5678[Cu]([I]6)([I]7[Cu]6795[Cu]5([I]86)([I]7)[N]6[C@@H](C(C)C)COC=6c6cccc(C7=[N]9[C@H](CO7)C(C)C)[n]56)([N]1=2)[n]34.CCCCCC
• 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: 9.7853 ± 0.0002 Å
• b: 29.5192 ± 0.0006 Å
• c: 34.7622 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10041.2 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0527
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1021
• Weighted residual factors for all reflections included in the refinement: 0.1078
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No