Information card for entry 4088386

Structure parameters

• Formula: C37 H55 Li N3 O P
• Calculated formula: C37 H55 Li N3 O P
• SMILES: C12N(C=CN1c1cccc3C=P(C4CCCCC4)(C4CCCCC4)[Li]=2([n]13)[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: 9.6463 ± 0.0016 Å
• b: 14.732 ± 0.002 Å
• c: 25.439 ± 0.004 Å
• α: 90°
• β: 91.553 ± 0.005°
• γ: 90°
• Cell volume: 3613.8 ± 1 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: 0.1968
• Residual factor for significantly intense reflections: 0.0696
• Weighted residual factors for significantly intense reflections: 0.1203
• Weighted residual factors for all reflections included in the refinement: 0.1558
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No