Information card for entry 4131560

Structure parameters

• Formula: C39 H18 Al2 Cr2 F48 N0 O11
• Calculated formula: C39 H18 Al2 Cr2 F48 O11
• SMILES: [Al](OC(C(F)(F)F)C(F)(F)F)(OC(C(F)(F)F)C(F)(F)F)(OC(C(F)(F)F)C(F)(F)F)[O](C(C(F)(F)F)C(F)(F)F)[Cr]1([O](C(C(F)(F)F)C(F)(F)F)[Al](OC(C(F)(F)F)C(F)(F)F)(OC(C(F)(F)F)C(F)(F)F)[O]1C(C(F)(F)F)C(F)(F)F)[O]#C[Cr]12345([c]6(c7ccccc7)[cH]1[cH]2[cH]3[cH]4[cH]56)(C#[O])C#[O]
• Title of publication: Half-Sandwich Metal Carbonyl Complexes as Precursors to Functional Materials: From a Near-Infrared-Absorbing Dye to a Single-Molecule Magnet.
• Authors of publication: Wang, Wenqing; Li, Jing; Yin, Lei; Zhao, Yue; Ouyang, Zhongwen; Wang, Xinping; Wang, Zhenxing; Song, You; Power, Philip P.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 34
• Pages of publication: 12069 - 12075
• a: 13.677 ± 0.002 Å
• b: 65.136 ± 0.01 Å
• c: 25.789 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 22975 ± 6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.1197
• Residual factor for significantly intense reflections: 0.0843
• Weighted residual factors for significantly intense reflections: 0.1996
• Weighted residual factors for all reflections included in the refinement: 0.2185
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No