Information card for entry 4074648

Structure parameters

• Common name: [Me4C2Cp2CrCNdiep][BARF] + toluene
• Formula: C56 H37 B Cr F20 N
• Calculated formula: C56 H37 B Cr F20 N
• SMILES: [B-](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)c1c(c(c(c(c1F)F)F)F)F.[cH]12[cH]3[cH]4[cH]5[c]61C(C([c]17[cH]8[cH]9[cH]%10[cH]1[Cr]23456789%10C#[N]c1c(cccc1C)C)(C)C)(C)C.Cc1ccccc1
• Title of publication: ansa-Chromocene Complexes. 2. Isocyanide Derivatives of Cr(II) and Cr(III), Their Syntheses, X-ray Crystal Structures, and Physical Properties
• Authors of publication: Shapiro, Pamela J.; Zehnder, Ralph; Foo, David M.; Perrotin, Philippe; Budzelaar, Peter H. M.; Leitch, Sharon; Twamley, Brendan
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 3
• Pages of publication: 719
• a: 11.5318 ± 0.0008 Å
• b: 27.2656 ± 0.0019 Å
• c: 15.4718 ± 0.0011 Å
• α: 90°
• β: 93.05 ± 0.02°
• γ: 90°
• Cell volume: 4857.8 ± 0.6 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0685
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.0798
• Weighted residual factors for all reflections included in the refinement: 0.0886
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No