Information card for entry 4324075

Structure parameters

• Formula: C44 H58 N2 O2 Ti
• Calculated formula: C44 H58 N2 O2 Ti
• SMILES: N1([Ti](N([C@H]2c3c(c4c(cccc4)[C@@H]12)cccc3)c1c(cccc1C(C)C)C(C)C)(OC(C)C)OC(C)C)c1c(cccc1C(C)C)C(C)C
• Title of publication: New Titanium Complexes with Symmetric or Asymmetric cis-9,10-Dihydrophenanthrenediamide Ligands Formed through Sequential Intramolecular C-C Bond-Forming Reactions
• Authors of publication: Dapeng Zhao; Bo Gao; Wei Gao; Xuyang Luo; Duihai Tang; Ying Mu; Ling Ye
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 30 - 36
• a: 19.693 ± 0.004 Å
• b: 10.332 ± 0.002 Å
• c: 21.767 ± 0.004 Å
• α: 90°
• β: 116.54 ± 0.03°
• γ: 90°
• Cell volume: 3962.2 ± 1.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.1213
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.1259
• Weighted residual factors for all reflections included in the refinement: 0.151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No