Information card for entry 4081189

Structure parameters

• Formula: C22 H26 Cl2 N8 O4 Ti
• Calculated formula: C22 H26 Cl2 N8 O4 Ti
• SMILES: [Ti]12(Cl)(Cl)(Oc3ccccc3c3[n]1nn[nH]3)Oc1ccccc1c1[n]2nn[nH]1.C1COCC1.O1CCCC1
• Title of publication: New Titanium Catalysts Containing Tetrazole for Cycloaddition of CO2to Epoxides
• Authors of publication: Go, Min Jeong; Lee, Kang Mun; Oh, Chang Hwa; Kang, Yi Young; Kim, So Han; Park, Hyoung Ryun; Kim, Youngjo; Lee, Junseong
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 15
• Pages of publication: 4452
• a: 9.5039 ± 0.0011 Å
• b: 11.2188 ± 0.0013 Å
• c: 15.1921 ± 0.0018 Å
• α: 74.185 ± 0.005°
• β: 80.789 ± 0.006°
• γ: 72.892 ± 0.005°
• Cell volume: 1483.9 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.21
• Residual factor for significantly intense reflections: 0.0957
• Weighted residual factors for significantly intense reflections: 0.2183
• Weighted residual factors for all reflections included in the refinement: 0.2443
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No