Information card for entry 4109415

Structure parameters

• Formula: C22 H22 O5
• Calculated formula: C18 H12 O4
• SMILES: O1C(=O)[C@@H]2[C@H](c3ccccc13)[C@@H]1[C@H]2C(=O)Oc2c1cccc2.O1C(=O)[C@H]2[C@@H](c3ccccc13)[C@H]1[C@@H]2C(=O)Oc2c1cccc2
• Title of publication: The Solvent Cage Effect: Is There a Spin Barrier to Recombination of Transition Metal Radicals?
• Authors of publication: John D. Harris; Alan B. Oelkers; David R. Tyler
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 6255 - 6262
• a: 9.7786 ± 0.0009 Å
• b: 26.342 ± 0.002 Å
• c: 13.4644 ± 0.0012 Å
• α: 90°
• β: 102.476 ± 0.001°
• γ: 90°
• Cell volume: 3386.4 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• 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: 0.0508
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.126
• Weighted residual factors for all reflections included in the refinement: 0.1295
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No