Information card for entry 4306128

Structure parameters

• Formula: C74 H150 K4 N8 O18 Si2 Ti4
• Calculated formula: C74 H150 K4 N8 O18 Si2 Ti4
• SMILES: [Ti]12345[O]([K]678[O]2([K]2([O]46C(C)C)([O]([Ti]46([O](C(C)C)[K]9%10%11[O]%124[Ti]([O]([K]4%13%12[O]%12%10[Ti]%10([O]9C(C)(C)CN9C=CN(C=%109)C(C)C)(=C9N(CC%12(C)C)C=CN9C(C)C)([O]%114C(C)C)O[Si]([O]%13C(C)C)(C)C)C(C)C)([O]7C(C)C)(OC(C)C)[O]826)OC(C)C)C(C)C)[O](C(C)C)[Si](O5)(C)C)C(C)(C)CN2C=CN(C=32)C(C)C)C(C)(C)CN2C=CN(C=12)C(C)C
• Title of publication: Comparisons between Yttrium and Titanium N-Heterocyclic Carbene Complexes in the Search for Early Transition Metal NHC Backbonding Interactions
• Authors of publication: Polly L. Arnold; Sergey Zlatogorsky; Natalie A. Jones; Christopher D. Carmichael; Stephen T. Liddle; Alexander J. Blake; Claire Wilson
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 9042 - 9049
• a: 11.4228 ± 0.001 Å
• b: 16.3048 ± 0.0014 Å
• c: 26.637 ± 0.002 Å
• α: 90°
• β: 101.052 ± 0.002°
• γ: 90°
• Cell volume: 4869 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• 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: 0.0765
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1103
• Weighted residual factors for all reflections included in the refinement: 0.1196
• Goodness-of-fit parameter for all reflections included in the refinement: 0.919
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No