Information card for entry 4075448

Structure parameters

• Formula: C14 H6 Cr O6 S
• Calculated formula: C14 H6 Cr O6 S
• SMILES: [Cr]([S]=C1Oc2c(C=C1)cccc2)(C#[O])(C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Efficient Demetalation of Fischer Alkoxy- and Amino-Biscarbene Complexes of Chromium via CO-Promoted Sulfuration and Selenylation
• Authors of publication: Zheng,; Chen, Jinzhu; Luo, Ning; Yu,; Han, Xiuwen
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 22
• Pages of publication: 5301
• a: 6.9915 ± 0.0008 Å
• b: 9.296 ± 0.001 Å
• c: 11.6505 ± 0.0012 Å
• α: 95.864 ± 0.002°
• β: 100.443 ± 0.002°
• γ: 101.288 ± 0.002°
• Cell volume: 722.78 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0392
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0943
• Weighted residual factors for all reflections included in the refinement: 0.097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No