Information card for entry 4313180

Structure parameters

• Formula: C21 H23 Cu N3 O4 S
• Calculated formula: C21 H23 Cu N3 O4 S
• SMILES: [Cu]123(OS(=O)(=O)O1)[n]1c(C)cccc1C(c1[n]2c(C)ccc1)(c1[n]3c(C)ccc1)CC
• Title of publication: Structural Modulation of Cu(I) and Cu(II) Complexes of Sterically Hindered Tripyridine Ligands by the Bridgehead Alkyl Groups
• Authors of publication: Masahito Kodera; Yuuji Kajita; Yoshimitsu Tachi; Koji Kano
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 1193 - 1203
• a: 9.265 ± 0.001 Å
• b: 16.13 ± 0.003 Å
• c: 14.17 ± 0.002 Å
• α: 90 ± 0.02°
• β: 101.83 ± 0.01°
• γ: 90 ± 0.01°
• Cell volume: 2072.6 ± 0.5 ų
• Cell temperature: 296.2 K
• Ambient diffraction temperature: 296.2 K
• Number of distinct elements: 6
• 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: 0.0465
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for all reflections: 0.05
• Weighted residual factors for all reflections included in the refinement: 0.05
• Goodness-of-fit parameter for all reflections: 2.161
• Goodness-of-fit parameter for all reflections included in the refinement: 2.16
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No