Information card for entry 4074649

Structure parameters

• Common name: FecNCCrCp2C2(H2)Ph2
• Formula: C35 H29 Cr Fe N
• Calculated formula: C35 H29 Cr Fe N
• SMILES: [Cr]123456789([cH]%10[cH]1[cH]2[cH]3[c]4%10[C@@H]([C@H]([c]15[cH]6[cH]7[cH]8[cH]91)c1ccccc1)c1ccccc1)C#[N][c]12[Fe]3456789([cH]1[cH]3[cH]4[cH]25)[cH]1[cH]6[cH]7[cH]8[cH]91.[Cr]123456789([cH]%10[cH]1[cH]2[cH]3[c]4%10[C@H]([C@@H]([c]15[cH]6[cH]7[cH]8[cH]91)c1ccccc1)c1ccccc1)C#[N][c]12[Fe]3456789([cH]1[cH]3[cH]4[cH]25)[cH]1[cH]6[cH]7[cH]8[cH]91
• 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: 7.641 ± 0.003 Å
• b: 10.176 ± 0.007 Å
• c: 34.17 ± 0.02 Å
• α: 90°
• β: 95.51 ± 0.05°
• γ: 90°
• Cell volume: 2645 ± 3 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: 0.105
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.139
• Weighted residual factors for all reflections included in the refinement: 0.1535
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No