Information card for entry 4076757

Structure parameters

• Common name: Me4-ansachromocene(CO) + B(RF)4
• Formula: C49 H32 B Cr F24 O
• Calculated formula: C49 H32 B Cr F24 O
• SMILES: [Cr]123456789([cH]%10[cH]1[cH]2[cH]3[c]4%10C(C([c]15[cH]6[cH]7[cH]8[cH]91)(C)C)(C)C)C#[O].FC(F)(F)c1cc([B-](c2cc(cc(c2)C(F)(F)F)C(F)(F)F)(c2cc(cc(c2)C(F)(F)F)C(F)(F)F)c2cc(C(F)(F)F)cc(c2)C(F)(F)F)cc(c1)C(F)(F)F
• Title of publication: Isolation of a Stableansa-Chromocene(III) Carbonyl Cation and Characterization of a Transient, Cationicansa-Chromocene(IV) Carbonyl Hydride
• Authors of publication: Foo, David M. J.; Sinnema, Piet-Jan; Twamley, Brendan; Shapiro, Pamela J.
• Journal of publication: Organometallics
• Year of publication: 2002
• Journal volume: 21
• Journal issue: 6
• Pages of publication: 1005
• a: 9.9402 ± 0.0009 Å
• b: 16.4924 ± 0.0014 Å
• c: 15.1391 ± 0.0013 Å
• α: 90°
• β: 105.424 ± 0.001°
• γ: 90°
• Cell volume: 2392.5 ± 0.4 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0617
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1427
• Weighted residual factors for all reflections included in the refinement: 0.1494
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No