Information card for entry 7243395

Structure parameters

• Formula: C43 H80 Cr K2 N6 O17
• Calculated formula: C43 H80 Cr K2 N6 O17
• Title of publication: Electronic structures and properties of dianionic pentacarbonyls [TM(CO)5]2− (TM = Cr, Mo, W)
• Authors of publication: Pei, Gerui; Shu, Cong-Cong; Li, Mengyang; Sun, Zhong-Ming; Yang, Tao
• Journal of publication: Physical Chemistry Chemical Physics
• Year of publication: 2021
• a: 10.9523 ± 0.0003 Å
• b: 11.63 ± 0.0004 Å
• c: 12.6749 ± 0.0004 Å
• α: 63.886 ± 0.003°
• β: 66.66 ± 0.003°
• γ: 86.853 ± 0.002°
• Cell volume: 1316.98 ± 0.09 ų
• Cell temperature: 99.99 ± 0.1 K
• Ambient diffraction temperature: 99.99 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0526
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1313
• Weighted residual factors for all reflections included in the refinement: 0.1362
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No