Information card for entry 8101025

Structure parameters

• Formula: C29 H56 Li2 N6 O
• Calculated formula: C29 H56 Li2 N6 O
• SMILES: [O]1(C(=C)C2(C=CC=CC=CC=C2)[Li]123[N](CC[N]2(CC[N]3(C)C)C)(C)C)[Li]12[N](CC[N]2(CC[N]1(C)C)C)(C)C
• Title of publication: Crystal structure of (2PMDETA)-dilithium-1-(cyclononatetraenyl)-enolate, C~29~H~56~Li~2~N~6~O
• Authors of publication: Demy'anov, Piotr; Marsch, Michael; Harms, Klaus; Boche, Gernot
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2001
• Journal volume: 216
• Journal issue: 3
• Pages of publication: 423 - 424
• a: 8.9363 ± 0.0004 Å
• b: 22.9584 ± 0.0015 Å
• c: 15.9613 ± 0.0008 Å
• α: 90°
• β: 98.707 ± 0.005°
• γ: 90°
• Cell volume: 3236.9 ± 0.3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.092
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No