Information card for entry 4332659

Structure parameters

• Formula: C21 H20 Cl6 Cu4 N14 O
• Calculated formula: C21 H20 Cl6 Cu4 N14 O
• SMILES: [Cu]1(Cl)([Cl][Cu]23(Cl)[n]4cccnc4C4N2C(c2nccc[n]32)=[NH][Cu](Cl)(Cl)[NH]=4)[NH]=C2c3[n]([Cu]4(Cl)(N2C(c2nccc[n]42)=[NH]1)[OH]C)cccn3
• Title of publication: Ferromagnetic Coupling by Orthogonal Magnetic Orbitals in a Heterodinuclear CuIIVIVO Complex and in a Homodinuclear CuIICuIIComplex
• Authors of publication: Glaser, Thorsten; Theil, Hubert; Liratzis, Ioannis; Weyhermüller, Thomas; Bill, Eckhard
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 13
• Pages of publication: 4889 - 4891
• a: 6.9771 ± 0.0004 Å
• b: 21.6972 ± 0.0014 Å
• c: 20.374 ± 0.0012 Å
• α: 90°
• β: 96.124 ± 0.006°
• γ: 90°
• Cell volume: 3066.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0805
• Residual factor for significantly intense reflections: 0.0703
• Weighted residual factors for significantly intense reflections: 0.1513
• Weighted residual factors for all reflections included in the refinement: 0.1553
• Goodness-of-fit parameter for all reflections included in the refinement: 1.232
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No