Information card for entry 4517861

Structure parameters

• Formula: C26 H40 Hf N2
• Calculated formula: C26 H40 Hf N2
• SMILES: [Hf]12345([N]6=C(N1[C@H](C)c1ccccc1)CCCCC6)([c]1([c]5([c]4([c]3([c]21C)C)C)C)C)(C)C
• Title of publication: Enantioselective Living Coordinative Chain Transfer Polymerization: Production of Optically Active End-Group-Functionalized (+)- or (−)-Poly(methylene-1,3-cyclopentane) via a Homochiral C1-Symmetric Caproamidinate Hafnium Initiator
• Authors of publication: Wallace, Mark A.; Zavalij, Peter Y.; Sita, Lawrence R.
• Journal of publication: ACS Catalysis
• Year of publication: 2020
• Pages of publication: 8496 - 8502
• a: 9.491 ± 0.0004 Å
• b: 9.491 ± 0.0004 Å
• c: 27.7364 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2498.47 ± 0.18 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 76
• Hermann-Mauguin space group symbol: P 41
• Hall space group symbol: P 4w
• Residual factor for all reflections: 0.0199
• Residual factor for significantly intense reflections: 0.0181
• Weighted residual factors for significantly intense reflections: 0.0426
• Weighted residual factors for all reflections included in the refinement: 0.0429
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No