Information card for entry 4089574

Structure parameters

• Common name: compound 2a
• Formula: C28 H52 Li2 N4 P2
• Calculated formula: C28 H52 Li2 N4 P2
• SMILES: [c]123[c]4([c]5([c]6([c]1(C)[Li]2456C[P+]([c]21[c]4([c]5([c]6([c]2(C)[Li]1456C[P+]3(N(C)C)N(C)C)C)C)C)(N(C)C)N(C)C)C)C)C
• Title of publication: Deprotonated P-ylides As Templates for Novel Cyclopentadienyl Phosphonioalkyl, -alkylidene, and -alkylidyne (CpPC) Constrained-Geometry Complexes
• Authors of publication: Schröder, Fabian G.; Lichtenberg, Crispin; Elfferding, Michael; Sundermeyer, Jörg
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 18
• Pages of publication: 5082
• a: 10.5034 ± 0.001 Å
• b: 20.3566 ± 0.0015 Å
• c: 14.5196 ± 0.0014 Å
• α: 90°
• β: 93.062 ± 0.008°
• γ: 90°
• Cell volume: 3100.1 ± 0.5 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: 0.1425
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.1157
• Weighted residual factors for all reflections included in the refinement: 0.1306
• Goodness-of-fit parameter for all reflections included in the refinement: 0.757
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No