Information card for entry 1519926

Structure parameters

• Formula: C54 H62 Co N2 O4
• Calculated formula: C54 H62 Co N2 O4
• SMILES: [Co]12(Oc3cc(cc(c3O1)C(C)(C)C)C(C)(C)C)(Oc1cc(cc(c1O2)C(C)(C)C)C(C)(C)C)([n]1ccc(cc1)/C=C/c1ccccc1)[n]1ccc(cc1)/C=C/c1ccccc1
• Title of publication: Bidirectional photoswitching of magnetic properties at room temperature: ligand-driven light-induced valence tautomerism
• Authors of publication: Witt, Alexander; Heinemann, Frank W.; Khusniyarov, Marat M.
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 8
• Pages of publication: 4599
• a: 10.6748 ± 0.0004 Å
• b: 11.9906 ± 0.0005 Å
• c: 19.6875 ± 0.0008 Å
• α: 101.316 ± 0.002°
• β: 101.953 ± 0.0017°
• γ: 103.763 ± 0.0017°
• Cell volume: 2313.24 ± 0.16 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0434
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0871
• Weighted residual factors for all reflections included in the refinement: 0.0921
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No