Information card for entry 7051583

Structure parameters

• Formula: C56 H80 Cl6 N6
• Calculated formula: C56 H80 Cl6 N6
• SMILES: C(=N\c1c(cccc1C(C)C)C(C)C)(\Nc1c(cccc1C(C)C)C(C)C)N1CCN(/C(=N/c2c(cccc2C(C)C)C(C)C)Nc2c(cccc2C(C)C)C(C)C)CC1.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• 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: 13.042 ± 0.003 Å
• b: 12.03 ± 0.002 Å
• c: 18.989 ± 0.004 Å
• α: 90°
• β: 91.97 ± 0.03°
• γ: 90°
• Cell volume: 2977.5 ± 1.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0665
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1053
• Weighted residual factors for all reflections included in the refinement: 0.1147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No