Information card for entry 7103878

Structure parameters

• Formula: C54 H68 N2 O2 Ti
• Calculated formula: C54 H68 N2 O2 Ti
• SMILES: [Ti]12(Oc3c(cc(cc3CN3C=2N(C=C3)Cc2c(O1)c(cc(c2)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)(Cc1ccccc1)Cc1ccccc1.c1(ccccc1)C
• Title of publication: Titanium N-heterocyclic carbene complexes incorporating an imidazolium-linked bis(phenol).
• Authors of publication: Aihara, Hidenori; Matsuo, Tsukasa; Kawaguchi, Hiroyuki
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2003
• Journal issue: 17
• Pages of publication: 2204 - 2205
• a: 9.858 ± 0.004 Å
• b: 33.5 ± 0.01 Å
• c: 14.289 ± 0.006 Å
• α: 90°
• β: 93.045 ± 0.006°
• γ: 90°
• Cell volume: 4711 ± 3 ų
• Cell temperature: 173.2 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 significantly intense reflections: 0.062
• Weighted residual factors for all reflections included in the refinement: 0.171
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7113837
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No