Information card for entry 7035976

Structure parameters

• Chemical name: Hf
• Formula: C86 H88 Hf N4 O6
• Calculated formula: C86 H88 Hf N4 O6
• SMILES: c12c(cc(cc1CN1CCC[C@H]1C(O)(c1ccccc1)c1ccccc1)C)C[N]13CCC[C@H]1C(O[Hf]143([N]3(Cc5c(c(cc(c5)C)CN5CCC[C@H]5C(O)(c5ccccc5)c5ccccc5)O1)CCC[C@H]3C(O4)(c1ccccc1)c1ccccc1)O2)(c1ccccc1)c1ccccc1
• Title of publication: Group 4 metal complexes of Trost's semi-crown ligand: synthesis, structural characterization and studies on the ring-opening polymerization of lactides and ε-caprolactone.
• Authors of publication: Rajashekhar, Bijja; Roymuhury, Sagnik K.; Chakraborty, Debashis; Ramkumar, Venkatachalam
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 37
• Pages of publication: 16280 - 16293
• a: 17.1654 ± 0.0006 Å
• b: 20.7645 ± 0.0006 Å
• c: 25.2494 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8999.7 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298.15 K
• Number of distinct elements: 5
• Space group number: 20
• Hermann-Mauguin space group symbol: C 2 2 21
• Hall space group symbol: C 2c 2
• Residual factor for all reflections: 0.0291
• Residual factor for significantly intense reflections: 0.0239
• Weighted residual factors for significantly intense reflections: 0.0577
• Weighted residual factors for all reflections included in the refinement: 0.0602
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No