Information card for entry 4103630

Structure parameters

• Formula: C35 H41 Cr N2 O3 S
• Calculated formula: C35 H41 Cr N2 O3 S
• SMILES: CC1=CC(C)=[N](c2c(cc(cc2C)C)C)[Cr]2345([cH]6[cH]2[cH]3[cH]4[cH]56)(N1c1c(cc(cc1C)C)C)OS(=O)(=O)c1ccc(cc1)C
• Title of publication: Exploring Chromium(III)-Alkyl Bond Homolysis with CpCr[(ArNCMe)2CH](R) Complexes
• Authors of publication: K. Cory MacLeod; Julia L. Conway; Brian O. Patrick; Kevin M. Smith
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 17325 - 17334
• a: 11.3105 ± 0.0007 Å
• b: 16.418 ± 0.001 Å
• c: 17.7673 ± 0.0011 Å
• α: 90°
• β: 106.56 ± 0.002°
• γ: 90°
• Cell volume: 3162.5 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.049
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0959
• Weighted residual factors for all reflections included in the refinement: 0.1032
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No