Information card for entry 4088389

Structure parameters

• Formula: C37 H61 Li N3 O2 P
• Calculated formula: C37 H61 Li N3 O2 P
• SMILES: C12N(C=CN1c1cccc(=CP(C(C)(C)C)C(C)(C)C)n1[Li]=2([O](CC)CC)[O](CC)CC)c1c(cccc1C(C)C)C(C)C
• Title of publication: Potassium and Lithium Complexes with Monodeprotonated, Dearomatized PNP and PNCNHC Pincer-Type Ligands
• Authors of publication: Simler, Thomas; Karmazin, Lydia; Bailly, Corinne; Braunstein, Pierre; Danopoulos, Andreas A.
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 6
• Pages of publication: 903
• a: 20.724 ± 0.0015 Å
• b: 11.7681 ± 0.0009 Å
• c: 16.9975 ± 0.0012 Å
• α: 90°
• β: 113.269 ± 0.002°
• γ: 90°
• Cell volume: 3808.2 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.119
• Residual factor for significantly intense reflections: 0.0672
• Weighted residual factors for significantly intense reflections: 0.1535
• Weighted residual factors for all reflections included in the refinement: 0.1794
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No