Information card for entry 4115141

Structure parameters

• Common name: (F5C6)3BCp2CrC2Me4
• Formula: C34 H19 B Cr F15
• Calculated formula: C34 H19 B Cr F15
• SMILES: [B]([c]12[cH]3[c]45C(C([c]67[cH]8[cH]9[cH]%10[cH]6[Cr]6235789%10[cH]4[cH]16)(C)C)(C)C)(c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F
• 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: 15.952 ± 0.003 Å
• b: 8.9873 ± 0.0015 Å
• c: 21.434 ± 0.004 Å
• α: 90°
• β: 102.47 ± 0.03°
• γ: 90°
• Cell volume: 3000.4 ± 1 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 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: 0.1724
• Residual factor for significantly intense reflections: 0.0651
• Weighted residual factors for significantly intense reflections: 0.1116
• Weighted residual factors for all reflections included in the refinement: 0.1455
• Goodness-of-fit parameter for all reflections included in the refinement: 0.958
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No