Information card for entry 4326998

Structure parameters

• Formula: C81 H103 Co3 Fe2 N27 O26
• Calculated formula: C81 H103 Co3 Fe2 N27 O26
• SMILES: C([Fe](C#[N][Co]1234([O]=C(N[N]1=C(C)c1cccc([n]21)C(=[N]4NC(=[O]3)c1ccccc1)C)c1ccccc1)[N]#C[Fe](C#[N][Co]1234([N](=C(C)c5[n]2c(ccc5)C(=[N]1NC(=[O]4)c1ccccc1)C)NC(c1ccccc1)=[O]3)[OH2])(C#N)(C#N)(C#N)C#N)(C#N)(C#N)(C#N)C#N)#[N][Co]1234([N](=C(C)c5[n]2c(ccc5)C(=[N]1NC(=[O]4)c1ccccc1)C)NC(c1ccccc1)=[O]3)[OH2].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: Pentanuclear Cyanide-Bridged Complexes Based on Highly Anisotropic CoII Seven-Coordinate Building Blocks: Synthesis, Structure, and Magnetic Behavior
• Authors of publication: Luke J. Batchelor; Marco Sangalli; Régis Guillot; Nathalie Guihéry; Remi Maurice; Floriana Tuna; Talal Mallah
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 12045 - 12052
• a: 33.312 ± 0.002 Å
• b: 16.7668 ± 0.0009 Å
• c: 17.1653 ± 0.001 Å
• α: 90°
• β: 95.861 ± 0.002°
• γ: 90°
• Cell volume: 9537.3 ± 0.9 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0805
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1167
• Weighted residual factors for all reflections included in the refinement: 0.1321
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No