Information card for entry 4081188

Structure parameters

• Formula: C15 H21 Cl3 N4 O3 Ti
• Calculated formula: C15 H21 Cl3 N4 O3 Ti
• SMILES: [Ti]1(Cl)(Cl)(Cl)(Oc2ccccc2c2[n]1nn[nH]2)[O]1CCCC1.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: 8.892 ± 0.003 Å
• b: 10.099 ± 0.004 Å
• c: 12.184 ± 0.004 Å
• α: 78.255 ± 0.006°
• β: 81.217 ± 0.006°
• γ: 66.099 ± 0.006°
• Cell volume: 976.3 ± 0.6 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 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: 0.1653
• Residual factor for significantly intense reflections: 0.0663
• Weighted residual factors for significantly intense reflections: 0.1405
• Weighted residual factors for all reflections included in the refinement: 0.1766
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No