Information card for entry 7034090

Structure parameters

• Formula: C82 H117 Cl4 N7 O6 Ta2
• Calculated formula: C78 H111 Cl4 N5 O6 Ta2
• SMILES: [Ta]1(Oc2c(cc(cc2C(C)(C)C)C(C)(C)C)C(c2c(O1)c(cc(c2)C(C)(C)C)C(C)(C)C)c1ccc(cc1)C1c2c(O[Ta](Oc3c(cc(cc13)C(C)(C)C)C(C)(C)C)(OCC)([N]#CC)(Cl)Cl)c(cc(c2)C(C)(C)C)C(C)(C)C)(OCC)([N]#CC)(Cl)Cl.C(#N)C.C(#N)C.C(#N)C
• Title of publication: Tetraphenolate niobium and tantalum complexes for the ring opening polymerization of ε-caprolactone.
• Authors of publication: Al-Khafaji, Yahya; Sun, Xinsen; Prior, Timothy J.; Elsegood, Mark R. J.; Redshaw, Carl
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 27
• Pages of publication: 12349 - 12356
• a: 12.6367 ± 0.0008 Å
• b: 16.8848 ± 0.0011 Å
• c: 21.6085 ± 0.0014 Å
• α: 87.781 ± 0.005°
• β: 87.412 ± 0.005°
• γ: 73.944 ± 0.005°
• Cell volume: 4424.5 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1055
• Residual factor for significantly intense reflections: 0.0818
• Weighted residual factors for significantly intense reflections: 0.2159
• Weighted residual factors for all reflections included in the refinement: 0.2258
• Goodness-of-fit parameter for all reflections included in the refinement: 0.94
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No