Information card for entry 1506431

Structure parameters

• Formula: C27 H31 N O Zr
• Calculated formula: C27 H31 N O Zr
• SMILES: [Zr]123456789(OC(=C(C)C)N(C)C)([c]%10([c]%114[c]3([cH]2[cH]1%10)cccc%11)CC[c]15[c]29[c]8([cH]7[cH]61)cccc2)C
• Title of publication: Mechanism and Scope of Stereospecific, Coordinative-Anionic Polymerization of Acrylamides by Chiral Zirconocenium Ester and Amide Enolates
• Authors of publication: Mariott, Wesley R.; Chen, Eugene Y.-X.
• Journal of publication: Macromolecules
• Year of publication: 2005
• Journal volume: 38
• Journal issue: 16
• Pages of publication: 6822
• a: 16.3387 ± 0.0009 Å
• b: 7.565 ± 0.0004 Å
• c: 36.764 ± 0.002 Å
• α: 90°
• β: 94.242 ± 0.001°
• γ: 90°
• Cell volume: 4531.7 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1025
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.0986
• Weighted residual factors for all reflections included in the refinement: 0.1052
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No