Information card for entry 7023951

Structure parameters

• Formula: C73 H64 Hf N12 O4
• Calculated formula: C73 H64 Hf N12 O4
• SMILES: c12ccc(cc1n1[n](c3c(cccc3)n1)[Hf]134([n]5c6c(cccc6)nn5c5c(ccc(c5)C)O1)([n]1c5c(cccc5)nn1c1c(ccc(c1)C)O3)([n]1c3c(cccc3)nn1c1c(ccc(c1)C)O4)O2)C.c1(ccccc1)C.c1(ccccc1)C.c1(ccccc1)C
• Title of publication: Group iv complexes containing the benzotriazole phenoxide ligand as catalysts for the ring-opening polymerization of lactides, epoxides and as precatalysts for the polymerization of ethylene.
• Authors of publication: Pappuru, Sreenath; Chokkapu, Eswara Rao; Chakraborty, Debashis; Ramkumar, Venkatachalam
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 46
• Pages of publication: 16412 - 16427
• a: 12.5729 ± 0.0007 Å
• b: 29.9689 ± 0.0016 Å
• c: 17.1728 ± 0.0009 Å
• α: 90°
• β: 109.688 ± 0.002°
• γ: 90°
• Cell volume: 6092.4 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0456
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0735
• Weighted residual factors for all reflections included in the refinement: 0.0772
• Goodness-of-fit parameter for all reflections included in the refinement: 1.177
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No