Information card for entry 7109547

Structure parameters

• Formula: C33 H72 Cl3 Li3 N12 O3
• Calculated formula: C33 H72 Cl3 Li3 N12 O3
• SMILES: [Li]1(Cl)[O](C(=C(N(C)C)N(C)C)C(=[N+](C)C)N(C)C)[Li](Cl)[O](C(=C(N(C)C)N(C)C)C(=[N+](C)C)N(C)C)[Li](Cl)[O]1C(=C(N(C)C)N(C)C)C(=[N+](C)C)N(C)C
• Title of publication: Carbonylation of the simplest persistent diaminocarbene
• Authors of publication: Tim Schulz; Christian Farber; Michael Leibold; Clemens Bruhn; Wolfgang Baumann; Detlef Selent; Timo Porsch; Max C. Holthausen; Ulrich Siemeling
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 6834
• a: 23.776 ± 0.003 Å
• b: 13.2356 ± 0.0013 Å
• c: 18.2673 ± 0.0018 Å
• α: 90°
• β: 125.025 ± 0.006°
• γ: 90°
• Cell volume: 4707.5 ± 0.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0741
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.0767
• Weighted residual factors for all reflections included in the refinement: 0.0838
• Goodness-of-fit parameter for all reflections included in the refinement: 0.887
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No