Information card for entry 4074651

Structure parameters

• Common name: [(Me4C2Cp2CrCN)2Fec] + C6H6
• Formula: C50 H54 Cr2 Fe N2
• Calculated formula: C50 H54 Cr2 Fe N2
• SMILES: [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][c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[c]8([cH]7[cH]6[cH]12)[N]#C[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)C)(C)C.c1ccccc1
• 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: 12.8945 ± 0.0005 Å
• b: 13.3213 ± 0.0005 Å
• c: 13.4444 ± 0.0005 Å
• α: 69.17 ± 0.01°
• β: 68.65 ± 0.01°
• γ: 71.84 ± 0.01°
• Cell volume: 1965.8 ± 0.2 ų
• Cell temperature: 81 ± 2 K
• Ambient diffraction temperature: 81 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1093
• Residual factor for significantly intense reflections: 0.0625
• Weighted residual factors for significantly intense reflections: 0.1115
• Weighted residual factors for all reflections included in the refinement: 0.1275
• Goodness-of-fit parameter for all reflections included in the refinement: 0.967
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No