Information card for entry 4084093

Structure parameters

• Formula: C40 H60 B Cr4 F4 O4
• Calculated formula: C40 H60 B Cr4 F4 O4
• SMILES: [B](F)(F)(F)[F-].[O]12[Cr]34567([c]8([c]3([c]4([c]5([c]68C)C)C)C)C)[O]3[Cr]45681([O]1[Cr]29%10%11%12([O]7[Cr]3127%13%14[c]1([c]2([c]7([c]%13([c]%141C)C)C)C)C)[c]1([c]9([c]%10([c]%11([c]%121C)C)C)C)C)[c]1([c]4([c]5([c]6([c]81C)C)C)C)C
• Title of publication: Organometallic Oxides: Oxidation of the Cubane [(η-C5R5)Cr(μ3-O)]4and the Structures and Magnetic Properties of the Salts {[(η-C5R5)Cr(μ3-O)]4}{tcnq} and {[(η-C5R5)Cr(μ3-O)]4}{BF4}
• Authors of publication: Allen, Daryl P.; Bottomley, Frank; Day, Robert W.; Decken, Andreas; Sanchez, Victor; Summers, David A.; Thompson, Robert C.
• Journal of publication: Organometallics
• Year of publication: 2001
• Journal volume: 20
• Journal issue: 9
• Pages of publication: 1840
• a: 11.587 ± 0.003 Å
• b: 11.587 ± 0.003 Å
• c: 15.151 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2034.2 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 82
• Hermann-Mauguin space group symbol: I -4
• Hall space group symbol: I -4
• Residual factor for all reflections: 0.1977
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for all reflections: 0.1446
• Weighted residual factors for significantly intense reflections: 0.1021
• Goodness-of-fit parameter for all reflections: 1.033
• Goodness-of-fit parameter for significantly intense reflections: 1.195
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No