Information card for entry 7002913

Structure parameters

• Common name: (Nd(OCH2CH2CH2CCH)(4MeDBP)2(H-TMG)2) (3)
• Formula: C45 H79 N6 Nd O3
• Calculated formula: C45 H79 N6 Nd O3
• SMILES: [Nd](Oc1c(cc(C)cc1C(C)(C)C)C(C)(C)C)(Oc1c(cc(C)cc1C(C)(C)C)C(C)(C)C)(OCCCC#C)([NH]=C(N(C)C)N(C)C)[NH]=C(N(C)C)N(C)C
• Title of publication: 1,1,3,3-Tetramethylguanidine solvated lanthanide aryloxides: pre-catalysts for intramolecular hydroalkoxylation
• Authors of publication: Janini, Thomas E.; Rakosi, III, Robert; Durr, Christopher B.; Bertke, Jeffrey A.; Bunge, Scott D.
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 47
• Pages of publication: 10601 - 10608
• a: 17.133 ± 0.002 Å
• b: 15.229 ± 0.002 Å
• c: 19.85 ± 0.003 Å
• α: 90°
• β: 110.079 ± 0.002°
• γ: 90°
• Cell volume: 4864.4 ± 1.1 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: 0.0492
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.099
• Weighted residual factors for all reflections included in the refinement: 0.1199
• Goodness-of-fit parameter for all reflections included in the refinement: 0.921
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No