Information card for entry 7117285

Structure parameters

• Formula: C44 H34 Cl2 F9 N12 O10 S3 W2
• Calculated formula: C44 H34 Cl2 F9 N12 O10 S3 W2
• Title of publication: Not all density functionals are created equal: the case of the missing electron in the oxidized [W-W[triple bond, length as m-dash]O](7+) core.
• Authors of publication: Brogden, David W.; Berry, John F.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2015
• Journal volume: 51
• Journal issue: 44
• Pages of publication: 9153 - 9156
• a: 13.377 ± 0.0004 Å
• b: 15.6886 ± 0.0004 Å
• c: 25.1243 ± 0.0007 Å
• α: 90°
• β: 102.402 ± 0.0015°
• γ: 90°
• Cell volume: 5149.7 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.02 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0249
• Residual factor for significantly intense reflections: 0.0202
• Weighted residual factors for significantly intense reflections: 0.0445
• Weighted residual factors for all reflections included in the refinement: 0.046
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No