Information card for entry 4309595

Structure parameters

• Formula: C46 H52 Cl2 Cu2 N8 O2
• Calculated formula: C46 H52 Cl2 Cu2 N8 O2
• Title of publication: Calix[4]pyrrole Schiff Base Macrocycles: Novel Binucleating Ligands for Cu(I) and Cu(II)
• Authors of publication: Jacqueline M. Veauthier; Elisa Tomat; Vincent M. Lynch; Jonathan L. Sessler; Utkir Mirsaidov; John T. Markert
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 6736 - 6743
• a: 16.9594 ± 0.0001 Å
• b: 15.0893 ± 0.0001 Å
• c: 18.967 ± 0.0002 Å
• α: 90°
• β: 114.511 ± 0.0005°
• γ: 90°
• Cell volume: 4416.35 ± 0.06 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0809
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1088
• Weighted residual factors for all reflections included in the refinement: 0.1222
• Goodness-of-fit parameter for all reflections included in the refinement: 1.142
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No