Information card for entry 4060057

Structure parameters

• Formula: C28 H29 N O5
• Calculated formula: C28 H29 N O5
• SMILES: O1[C@]23N(C(=C(C[C@@]3(C(=C2C(=O)OCC)c2ccccc2)C)C(=O)OCC)c2ccccc2)CC1.O1[C@@]23N(C(=C(C[C@]3(C(=C2C(=O)OCC)c2ccccc2)C)C(=O)OCC)c2ccccc2)CC1
• 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: 38.242 ± 0.009 Å
• b: 7.1774 ± 0.0017 Å
• c: 17.705 ± 0.004 Å
• α: 90°
• β: 92.733 ± 0.005°
• γ: 90°
• Cell volume: 4854.1 ± 1.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1657
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.1318
• Weighted residual factors for all reflections included in the refinement: 0.1543
• Goodness-of-fit parameter for all reflections included in the refinement: 0.707
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No