Information card for entry 7012551

Structure parameters

• Formula: C66 H86 Li2 N4 O2
• Calculated formula: C66 H86 Li2 N4 O2
• SMILES: CC1=[N](c2c(cccc2)C(C)C)[Li]23[N](=C(C1C1(C4CC5CC1CC(C5)C4)[O]2[Li]12[N](=C(C)C(C(=[N]1c1c(cccc1)C(C)C)C)C1(C4CC5CC1CC(C5)C4)[O]32)c1c(cccc1)C(C)C)C)c1c(cccc1)C(C)C
• Title of publication: Structures and reactions of monomeric and dimeric lithium diazapentadienyl complexes with electrophiles: synthesis of α-C,C'-dialkyl-β-diimines, and dissolution-reversible synthesis of an α-alkoxylithium-β-diimine
• Authors of publication: Carey, David T.; Cope-Eatough, Elaine K.; Vilaplana-Mafé, Eva; Mair, Francis S.; Pritchard, Robin G.; Warren, John E.; Woods, Rebecca J.
• Journal of publication: Dalton Transactions
• Year of publication: 2003
• Journal issue: 6
• Pages of publication: 1083
• a: 10.6269 ± 0.0003 Å
• b: 22.2662 ± 0.0003 Å
• c: 23.8287 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5638.4 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0679
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.0763
• Weighted residual factors for all reflections included in the refinement: 0.0848
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No