Information card for entry 7102400

Structure parameters

• Common name: (Me4C2Cp(BARF)CpCrCNDimep) + C6H6
• Formula: C49 H34 B Cr F15 N
• Calculated formula: C49 H34 B Cr F15 N
• SMILES: [B-]([c]12[cH]3[c]45[cH]6[cH]1[Cr]17892356([c]2(C(C4(C)C)(C)C)[cH]1[cH]7[cH]8[cH]92)C#[N]c1c(cccc1C)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.c1ccccc1
• Title of publication: Isolation and structural characterization of the first thermally robust and air stable Cr(4+) bent-metallocene complex.
• Authors of publication: Sinnema, Piet-Jan; Nairn, Justin; Zehnder, Ralph; Shapiro, Pamela J; Twamley, Brendan; Blumenfeld, Alex
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2004
• Journal issue: 1
• Pages of publication: 110 - 111
• a: 11.864 ± 0.003 Å
• b: 12.943 ± 0.003 Å
• c: 15.545 ± 0.002 Å
• α: 72.61 ± 0.01°
• β: 73.68 ± 0.01°
• γ: 71.9 ± 0.02°
• Cell volume: 2118.1 ± 0.8 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: 0.1149
• Residual factor for significantly intense reflections: 0.0645
• Weighted residual factors for significantly intense reflections: 0.1205
• Weighted residual factors for all reflections included in the refinement: 0.1381
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No