Information card for entry 4060054

Structure parameters

• Formula: C38 H29 Cr2 N O13
• Calculated formula: C38 H29 Cr2 N O13
• SMILES: [Cr](C#[O])(C#[O])(C#[O])(C#[O])(C#[O])=C(OCC)C1=C(N2CCO[C@@]32C(=C(c2ccccc2)[C@@]3(C1)C)C(=[Cr](C#[O])(C#[O])(C#[O])(C#[O])C#[O])OCC)c1ccccc1.[Cr](C#[O])(C#[O])(C#[O])(C#[O])(C#[O])=C(OCC)C1=C(N2CCO[C@]32C(=C(c2ccccc2)[C@]3(C1)C)C(=[Cr](C#[O])(C#[O])(C#[O])(C#[O])C#[O])OCC)c1ccccc1
• Title of publication: Chemoselective Stepwise Demetalation of Unusually Stable Fischer Biscarbene Complexes by Domino [4+2]/[2+2] Cycloaddition of 2-Isopropenyl-2-oxazoline to 1-Alkynyl Fischer Carbene Complexes of Chromium and Tungsten
• Authors of publication: Jinzhu Chen; Zhengkun Yu; Zhaoyan Zheng; Kaichun Gu; Sizhong Wu; Fanlong Zeng; Weiqiang Tan; Xiaowei Wu; Wenjing Xiao
• Journal of publication: Organometallics
• Year of publication: 2005
• Journal volume: 24
• Pages of publication: 302 - 308
• a: 12.5659 ± 0.0009 Å
• b: 20.5264 ± 0.0014 Å
• c: 14.4656 ± 0.001 Å
• α: 90°
• β: 90.192 ± 0.001°
• γ: 90°
• Cell volume: 3731.1 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0827
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.0978
• Weighted residual factors for all reflections included in the refinement: 0.1086
• Goodness-of-fit parameter for all reflections included in the refinement: 0.878
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No