Information card for entry 4074650

Structure parameters

• Common name: Me4C2Cp2CrCNC6H4NCCrCp2C2Me4
• Formula: C40 H44 Cr2 N2
• Calculated formula: C40 H44 Cr2 N2
• SMILES: [cH]12[cH]3[cH]4[cH]5[c]61C(C)(C([c]17[cH]8[cH]9[cH]%10[cH]1[Cr]23456789%10C#[N]c1ccc([N]#C[Cr]23456789%10[cH]%11[cH]2[cH]3[cH]4[c]5%11C(C([c]26[cH]7[cH]8[cH]9[cH]%102)(C)C)(C)C)cc1)(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: 10.551 ± 0.009 Å
• b: 9.168 ± 0.008 Å
• c: 17.063 ± 0.018 Å
• α: 90°
• β: 107.79 ± 0.04°
• γ: 90°
• Cell volume: 1572 ± 3 ų
• Cell temperature: 81 ± 2 K
• Ambient diffraction temperature: 81 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1412
• Residual factor for significantly intense reflections: 0.064
• Weighted residual factors for significantly intense reflections: 0.1251
• Weighted residual factors for all reflections included in the refinement: 0.152
• Goodness-of-fit parameter for all reflections included in the refinement: 0.894
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No