Information card for entry 7107730

Structure parameters

• Formula: C36 H60 N6 Na2 O2
• Calculated formula: C36 H60 N6 Na2 O2
• SMILES: [Na]12([N](C)(C)CC[N]1(C)C)[O](/C(N1CCCC1)=C\c1ccccc1)[Na]1([N](C)(C)CC[N]1(C)C)[O]2/C(N1CCCC1)=C\c1ccccc1
• Title of publication: Ambient temperature zincation of N-Boc pyrrolidine and its solvent dependency
• Authors of publication: Jennifer A. Garden; Alan R. Kennedy; Robert E. Mulvey; Stuart D. Robertson
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 5265
• a: 8.541 ± 0.003 Å
• b: 11.032 ± 0.003 Å
• c: 11.358 ± 0.003 Å
• α: 69.33 ± 0.03°
• β: 76.16 ± 0.03°
• γ: 72.49 ± 0.03°
• Cell volume: 944.2 ± 0.5 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0911
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.156
• Weighted residual factors for all reflections included in the refinement: 0.1954
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No