Information card for entry 4087979

Structure parameters

• Formula: C48 H62 Cl4 N4 O4 Ti2
• Calculated formula: C48 H62 Cl4 N4 O4 Ti2
• SMILES: CC1(C2=NC(C)(C)CO2)C2=[N](C(C)(C)CO2)[Ti]23456([c]71[cH]2[cH]3[cH]4[cH]57)([Cl][Ti]12345([N]7C(C)(C)COC=7C(C)(C7=NC(C)(C)CO7)[c]71[cH]2[cH]3[cH]4[cH]57)([Cl]6)C)Cl.Cc1ccccc1.Cc1ccccc1
• Title of publication: Cyclopentadienyl-bis(oxazoline) Magnesium and Zirconium Complexes in Aminoalkene Hydroaminations
• Authors of publication: Eedugurala, Naresh; Hovey, Megan; Ho, Hung-An; Jana, Barun; Lampland, Nicole L.; Ellern, Arkady; Sadow, Aaron D.
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 23
• Pages of publication: 5566
• a: 8.997 ± 0.004 Å
• b: 11.915 ± 0.005 Å
• c: 12.83 ± 0.006 Å
• α: 68.728 ± 0.006°
• β: 78.112 ± 0.007°
• γ: 87.634 ± 0.007°
• Cell volume: 1253.3 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.094
• Residual factor for significantly intense reflections: 0.0724
• Weighted residual factors for significantly intense reflections: 0.1993
• Weighted residual factors for all reflections included in the refinement: 0.2251
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No