Information card for entry 4117450

Structure parameters

• Formula: C20 H12 Co N10 O4
• Calculated formula: C20 H12 Co N10 O4
• SMILES: [Co]1234(N(C(=O)c5[n]1ccnc5)C(=O)c1[n]4ccnc1)N(C(=O)c1cncc[n]31)C(=O)c1cncc[n]21
• 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: 8.668 ± 0.005 Å
• b: 27.656 ± 0.014 Å
• c: 8.514 ± 0.005 Å
• α: 90°
• β: 91.52 ± 0.03°
• γ: 90°
• Cell volume: 2040 ± 2 ų
• Cell temperature: 89 ± 2 K
• Ambient diffraction temperature: 89 ± 2 K
• Number of distinct elements: 5
• 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: 0.1742
• Residual factor for significantly intense reflections: 0.1244
• Weighted residual factors for significantly intense reflections: 0.329
• Weighted residual factors for all reflections included in the refinement: 0.3561
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No