Information card for entry 4115140

Structure parameters

• Common name: Me4C2Cp2Cr(CO)(H)B(C6F5)3
• Formula: C42 H28 B Cr F15 O
• Calculated formula: C42 H28 B Cr F15 O
• SMILES: [CrH]123456789([cH]%10[c]4([cH]3[cH]2[c]1%10[B](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)C(C([c]15[cH]6[cH]7[cH]8[cH]91)(C)C)(C)C)C#[O].Cc1ccccc1
• Title of publication: Zwitterionic Ring-Borylatedansa-Chromocene Complexes
• Authors of publication: Piet-Jan Sinnema; Pamela J. Shapiro; David Min Jin Foo; Brendan Twamley
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 10996 - 10997
• a: 11.078 ± 0.0011 Å
• b: 12.1571 ± 0.0012 Å
• c: 16.0434 ± 0.0016 Å
• α: 106.75 ± 0.01°
• β: 101.15 ± 0.01°
• γ: 108.26 ± 0.01°
• Cell volume: 1866.8 ± 0.4 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0837
• Residual factor for significantly intense reflections: 0.0671
• Weighted residual factors for significantly intense reflections: 0.1259
• Weighted residual factors for all reflections included in the refinement: 0.1317
• Goodness-of-fit parameter for all reflections included in the refinement: 1.227
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No