Information card for entry 7051590

Structure parameters

• Formula: C82 H132 K2 N6 O7
• Calculated formula: C82 H132 K2 N6 O7
• SMILES: [K]([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)[N](C(=Nc1c(cccc1C(C)C)C(C)C)N1CCN(CC1)C(N(c1c(cccc1C(C)C)C(C)C)[K]([O]1CCCC1)[O]1CCCC1)=Nc1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.O1CCCC1.O1CCCC1
• 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: 24.5 ± 0.005 Å
• b: 16.473 ± 0.003 Å
• c: 20.494 ± 0.004 Å
• α: 90°
• β: 93.48 ± 0.03°
• γ: 90°
• Cell volume: 8256 ± 3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.1012
• Residual factor for significantly intense reflections: 0.0713
• Weighted residual factors for significantly intense reflections: 0.1704
• Weighted residual factors for all reflections included in the refinement: 0.1858
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No