Information card for entry 7104013

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: Reversible C‒C bond formation: solid state structure of the aldol-like addition product of adamantanone to a 1,5-diazapentadienyllithium, and its solution state retro-aldol dissociation
• Authors of publication: Ball, Lee-Jon; Dickie, Anthony P.; Mair, Francis S.; Middleton, David A.; Pritchard, Robin G.
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2003
• Journal issue: 6
• Pages of publication: 744 - 745
• 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: 5638.36 ± 0.13 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
• Duplicate of: 7113750
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No