Information card for entry 4344905

Structure parameters

• Formula: C48 H74 Cl2 O2 Ti
• Calculated formula: C48 H74 Cl2 O2 Ti
• SMILES: [Ti](Cl)(Cl)(Oc1c2C(CC(c2cc2C(CC(c12)(C)C)(CC)CC)(CC)CC)(C)C)Oc1c2C(CC(c2cc2C(CC(c12)(C)C)(CC)CC)(CC)CC)(C)C
• Title of publication: Synthesis and Structural Characterization of Lithium and Titanium Complexes Bearing a Bulky Aryloxide Ligand Based on a Rigid Fused-Ring s-Hydrindacene Skeleton.
• Authors of publication: Kanazawa, Shoya; Ohira, Taishi; Goda, Shun; Hayakawa, Naoki; Tanikawa, Tomoharu; Hashizume, Daisuke; Ishida, Yutaka; Kawaguchi, Hiroyuki; Matsuo, Tsukasa
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 13
• Pages of publication: 6643 - 6652
• a: 10.5148 ± 0.0012 Å
• b: 14.6106 ± 0.0018 Å
• c: 29.947 ± 0.004 Å
• α: 90°
• β: 91.715 ± 0.0017°
• γ: 90°
• Cell volume: 4598.6 ± 1 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• 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: 0.0668
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1199
• Weighted residual factors for all reflections included in the refinement: 0.1241
• Goodness-of-fit parameter for all reflections included in the refinement: 1.145
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No