Information card for entry 7051587

Structure parameters

• Formula: C74 H112 Li2 N6
• Calculated formula: C74 H112 Li2 N6
• SMILES: [Li]12[N](c3c(C(C)C)cccc3C(C)C)=C(N(C3CCCCC3)C3CCCCC3)[N]1(c1c(cccc1C(C)C)C(C)C)[Li]1[N](c3c(C(C)C)cccc3C(C)C)=C(N(C3CCCCC3)C3CCCCC3)[N]12c1c(cccc1C(C)C)C(C)C
• Title of publication: Synthesis and characterisation of bulky guanidines and phosphaguanidines: precursors for low oxidation state metallacycles
• Authors of publication: Jin, Guoxia; Jones, Cameron; Junk, Peter C.; Lippert, Kai-Alexander; Rose, Richard P.; Stasch, Andreas
• Journal of publication: New Journal of Chemistry
• Year of publication: 2009
• Journal volume: 33
• Journal issue: 1
• Pages of publication: 64
• a: 20.707 ± 0.004 Å
• b: 12.031 ± 0.002 Å
• c: 26.802 ± 0.005 Å
• α: 90°
• β: 104.33 ± 0.03°
• γ: 90°
• Cell volume: 6469 ± 2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• 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: 0.2083
• Residual factor for significantly intense reflections: 0.0669
• Weighted residual factors for significantly intense reflections: 0.097
• Weighted residual factors for all reflections included in the refinement: 0.1301
• Goodness-of-fit parameter for all reflections included in the refinement: 0.946
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No