Information card for entry 4077721

Structure parameters

• Formula: C29 H28 Cr O5
• Calculated formula: C29 H28 Cr O5
• SMILES: [Cr]123456789(C#[O])[cH]%10[cH]1[cH]2[cH]3[c]4%10[C@H]([C@@H]([c]19[cH]5[cH]6[cH]7[cH]81)c1cc(OC)c(OC)cc1)c1ccc(OC)c(OC)c1.[Cr]123456789(C#[O])[cH]%10[cH]1[cH]2[cH]3[c]4%10[C@@H]([C@H]([c]19[cH]5[cH]6[cH]7[cH]81)c1cc(OC)c(OC)cc1)c1ccc(OC)c(OC)c1
• Title of publication: ansa-Chromocene Complexes. 1. Synthesis and Characterization of Cr(II) Carbonyl andtert-Butyl Isocyanide Complexes
• Authors of publication: Matare, Gilbert J.; Foo, David M.; Kane, Kevin M.; Zehnder, Ralph; Wagener, Marion; Shapiro, Pamela J.; Concolino, Tom; Rheingold, Arnold L.
• Journal of publication: Organometallics
• Year of publication: 2000
• Journal volume: 19
• Journal issue: 8
• Pages of publication: 1534
• a: 31.4156 ± 0.0003 Å
• b: 7.7228 ± 0.0002 Å
• c: 20.696 ± 0.0003 Å
• α: 90°
• β: 105.479 ± 0.0003°
• γ: 90°
• Cell volume: 4839.06 ± 0.15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0918
• Residual factor for significantly intense reflections: 0.0762
• Weighted residual factors for significantly intense reflections: 0.2236
• Weighted residual factors for all reflections included in the refinement: 0.2385
• Goodness-of-fit parameter for all reflections included in the refinement: 1.785
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No