Information card for entry 7046236

Structure parameters

• Formula: C57.5 H94 Na2 O8 Ti
• Calculated formula: C55 H88 Na2 O8 Ti
• SMILES: C123c4cc(cc(c4O[Ti]453([O](c3c(cc(cc13)C(C)(C)C)C(C)(C)C)[Na]3([O](C)CC[O]3C)[O]4c1c(cc(cc21)C(C)(C)C)C(C)(C)C)[O](CCCC5)[Na]1[O](C)CC[O]1C)C(C)(C)C)C(C)(C)C
• Title of publication: An anionic η²-naphthalene complex of titanium supported by a tripodal [O₃C] ligand and its reactions with dinitrogen, anthracene and THF.
• Authors of publication: Nakanishi, Yusuke; Ishida, Yutaka; Kawaguchi, Hiroyuki
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 47
• Journal issue: 20
• Pages of publication: 6903 - 6907
• a: 42.5729 ± 0.001 Å
• b: 15.9089 ± 0.0004 Å
• c: 17.7244 ± 0.0005 Å
• α: 90°
• β: 95.135 ± 0.002°
• γ: 90°
• Cell volume: 11956.3 ± 0.5 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0852
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1093
• Weighted residual factors for all reflections included in the refinement: 0.1232
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No