Information card for entry 4074644

Structure parameters

• Common name: Me4C2Cp2CrCNtBu
• Formula: C21 H29 Cr N
• Calculated formula: C21 H29 Cr N
• 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#[N]C(C)(C)C
• 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: 9.6236 ± 0.0008 Å
• b: 10.3948 ± 0.0009 Å
• c: 18.3517 ± 0.0016 Å
• α: 90°
• β: 93.68 ± 0.002°
• γ: 90°
• Cell volume: 1832 ± 0.3 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 4
• 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: 0.0935
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.0938
• Weighted residual factors for all reflections included in the refinement: 0.1069
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No