Information card for entry 4117449

Structure parameters

• Formula: C20 H12 Co N10 O4
• Calculated formula: C20 H12 Co N10 O4
• SMILES: c1cncc2C(=O)N3[Co]45([n]12)([n]1ccncc1C3=O)[n]1ccncc1C(=O)N5C(=O)c1cncc[n]41
• Title of publication: Reversible Switching of a Cobalt Complex by Thermal, Pressure, and Electrochemical Stimuli: Abrupt, Complete, Hysteretic Spin Crossover
• Authors of publication: Matthew G. Cowan; Juan Olguín; Suresh Narayanaswamy; Jeffery L. Tallon; Sally Brooker
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 2892 - 2894
• a: 8.795 ± 0.002 Å
• b: 8.795 Å
• c: 27.918 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2159.5 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0657
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1214
• Weighted residual factors for all reflections included in the refinement: 0.1338
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No