Information card for entry 4103629

Structure parameters

• Formula: C37 H45 Cr N2 O3 S
• Calculated formula: C37 H45 Cr N2 O3 S
• SMILES: CC1=CC(C)=[N](c2c(cccc2CC)CC)[Cr]2345([cH]6[cH]2[cH]3[cH]4[cH]56)(N1c1c(cccc1CC)CC)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: 10.6913 ± 0.0017 Å
• b: 12.361 ± 0.002 Å
• c: 13.55 ± 0.002 Å
• α: 70.63 ± 0.005°
• β: 84.409 ± 0.006°
• γ: 82.845 ± 0.006°
• Cell volume: 1673.2 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.038
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0854
• Weighted residual factors for all reflections included in the refinement: 0.0896
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No