Information card for entry 4073649

Structure parameters

• Formula: C47 H77 Br Cl2 N2 P2
• Calculated formula: C47 H77 Br Cl2 N2 P2
• SMILES: P(=CCCP(C1CCN2C1=[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.ClCCl.[Br-]
• 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: 20.683 ± 0.0016 Å
• b: 9.1194 ± 0.0007 Å
• c: 27.15 ± 0.002 Å
• α: 90°
• β: 104.055 ± 0.001°
• γ: 90°
• Cell volume: 4967.6 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.1106
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.116
• Weighted residual factors for all reflections included in the refinement: 0.1317
• Goodness-of-fit parameter for all reflections included in the refinement: 0.88
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No