Information card for entry 4110302

Structure parameters

• Formula: C22 H20 Co2 N8 O8
• Calculated formula: C22 H20 Co2 N8 O8
• SMILES: c12[n]3[Co]45([O](c1cccc2ccc3)CC(=O)O4)([OH2])[N](=N#N)[Co]12([n]3c4c(ccc3)cccc4[O]1CC(=O)O2)([N]5=N#N)[OH2]
• Title of publication: Single Crystal-to-Single Crystal Transformation from Ferromagnetic Discrete Molecules to a Spin-Canting Antiferromagnetic Layer
• Authors of publication: Xiao-Ning Cheng; Wei-Xiong Zhang; Xiao-Ming Chen
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 15738 - 15739
• a: 8.004 ± 0.0006 Å
• b: 17.2811 ± 0.0014 Å
• c: 9.5685 ± 0.0008 Å
• α: 90°
• β: 111.599 ± 0.001°
• γ: 90°
• Cell volume: 1230.56 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0463
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0919
• Weighted residual factors for all reflections included in the refinement: 0.095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No