Information card for entry 4336189

Structure parameters

• Formula: C80 H82 Na2 O4
• Calculated formula: C80 H82 Na2 O4
• SMILES: [Na]1([O]2CCCC2)[O](c2c(cc(cc2C(c2ccccc2)c2ccccc2)C(C)(C)C)C(c2ccccc2)c2ccccc2)[Na]([O]2CCCC2)[O]1c1c(cc(cc1C(c1ccccc1)c1ccccc1)C(C)(C)C)C(c1ccccc1)c1ccccc1
• Title of publication: 3d Early Transition Metal Complexes Supported by a New Sterically Demanding Aryloxide Ligand
• Authors of publication: Keith Searles; Ba L. Tran; Maren Pink; Chun-Hsing Chen; Daniel J. Mindiola
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 11126 - 11135
• a: 10.3211 ± 0.0017 Å
• b: 12.777 ± 0.002 Å
• c: 13.069 ± 0.002 Å
• α: 80.374 ± 0.003°
• β: 76.077 ± 0.003°
• γ: 80.536 ± 0.004°
• Cell volume: 1635.3 ± 0.4 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0724
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for all reflections: 0.1651
• Weighted residual factors for significantly intense reflections: 0.1386
• Weighted residual factors for all reflections included in the refinement: 0.1648
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0355
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No