Information card for entry 4073647

Structure parameters

• Formula: C47 H75 F3 N2 O3 P2 S
• Calculated formula: C47 H75 F3 N2 O3 P2 S
• SMILES: P(=CCCP([C@@H]1CCN2C1=[NH+]CCC2)c1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C)c1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Aromatic 1H-[1,2]Diphosphole with a Planar Tricoordinated Phosphorus, Plus η2-Coordination Mode between Ruthenium(0) and a Phosphaalkene†
• Authors of publication: Ionkin, Alex S.; Marshall, William J.; Fish, Brian M.; Schiffhauer, Matthew F.; Davidson, Fredric; McEwen, Charles N.; Keys, Dalen E.
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 20
• Pages of publication: 5050
• a: 10.124 ± 0.003 Å
• b: 20.119 ± 0.005 Å
• c: 24.693 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5030 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.2069
• Residual factor for significantly intense reflections: 0.0777
• Weighted residual factors for significantly intense reflections: 0.1552
• Weighted residual factors for all reflections included in the refinement: 0.2066
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No