Information card for entry 4336190

Structure parameters

• Formula: C74 H73 Cl2 N O2 Ti
• Calculated formula: C74 H73 Cl2 N O2 Ti
• SMILES: [Ti](Cl)(Cl)(Oc1c(cc(cc1C(c1ccccc1)c1ccccc1)C(C)(C)C)C(c1ccccc1)c1ccccc1)(Oc1c(cc(cc1C(c1ccccc1)c1ccccc1)C(C)(C)C)C(c1ccccc1)c1ccccc1)[NH](C)C
• Title of publication: 3d Early Transition Metal Complexes Supported by a New Sterically Demanding Aryloxide Ligand
• Authors of publication: Keith Searles; Ba L. Tran; Maren Pink; Chun-Hsing Chen; Daniel J. Mindiola
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 11126 - 11135
• a: 10.9681 ± 0.0018 Å
• b: 27.621 ± 0.005 Å
• c: 21.003 ± 0.004 Å
• α: 90°
• β: 90.07 ± 0.004°
• γ: 90°
• Cell volume: 6363 ± 2 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1513
• Residual factor for significantly intense reflections: 0.0947
• Weighted residual factors for all reflections: 0.2591
• Weighted residual factors for significantly intense reflections: 0.2228
• Weighted residual factors for all reflections included in the refinement: 0.259
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9876
• Diffraction radiation wavelength: 0.41328 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No