Information card for entry 4074646

Structure parameters

• Common name: Me4C2Cp2CrCNCH2SO2C6H4CH3
• Formula: C25 H29 Cr N O2 S
• Calculated formula: C25 H29 Cr N O2 S
• 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]CS(=O)(=O)c1ccc(cc1)C)(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: 8.2361 ± 0.0006 Å
• b: 11.5531 ± 0.0008 Å
• c: 12.3836 ± 0.0008 Å
• α: 75.863 ± 0.002°
• β: 74.716 ± 0.002°
• γ: 82.416 ± 0.002°
• Cell volume: 1099.35 ± 0.13 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0828
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.1199
• Weighted residual factors for all reflections included in the refinement: 0.1294
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No