Information card for entry 4074647

Structure parameters

• Common name: Me4C2Cp2CrCNdimep
• Formula: C25 H29 Cr N
• Calculated formula: C25 H29 Cr N
• SMILES: [cH]12[cH]3[cH]4[cH]5[c]61C(C)(C([c]17[Cr]89%1023456(C#[N]c2c(cccc2C)C)[cH]1[cH]8[cH]9[cH]7%10)(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: 10.025 ± 0.009 Å
• b: 27.72 ± 0.03 Å
• c: 7.709 ± 0.007 Å
• α: 90°
• β: 112.64 ± 0.02°
• γ: 90°
• Cell volume: 1977 ± 3 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0996
• Residual factor for significantly intense reflections: 0.0621
• Weighted residual factors for significantly intense reflections: 0.1262
• Weighted residual factors for all reflections included in the refinement: 0.138
• Goodness-of-fit parameter for all reflections included in the refinement: 0.934
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No