Information card for entry 7107922

Structure parameters

• Formula: C33 H36 Cl2 N2 O Ti
• Calculated formula: C33 H36 Cl2 N2 O Ti
• SMILES: [Ti]12(Cl)(Cl)Oc3c(c4[n]2c(c2c(N1C(c1ccccc1)C)cccc2)ccc4)cc(C(C)(C)C)cc3C(C)(C)C
• Title of publication: Highly regioirregular polypropylene from asymmetric group 4 anilide(pyridine)phenoxide complexes
• Authors of publication: Rachel Klet; David VanderVelde; Jay Labinger; John E. Bercaw
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 6657
• a: 9.955 ± 0.002 Å
• b: 11.603 ± 0.003 Å
• c: 25.865 ± 0.005 Å
• α: 90°
• β: 96.16 ± 0.009°
• γ: 90°
• Cell volume: 2970.4 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0509
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.1052
• Weighted residual factors for all reflections included in the refinement: 0.1146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No