Information card for entry 7128127

Structure parameters

• Formula: C43 H39 Cl2 N O P2 Pd2
• Calculated formula: C43 H39 Cl2 N O P2 Pd2
• SMILES: [Pd]12(Cl)([P](c3ccccc3)(c3ccccc3)c3ccccc3NC(=O)c3ccccc3[P]([Pd]34(Cl)C[CH]4=[CH2]3)(c3ccccc3)c3ccccc3)C[CH]2=[CH2]1
• Title of publication: Novel approach to benzo-fused 1,2-azaphospholene involving a Pd(II)-assisted tandem P-C bond cleavage and P-N bond formation reaction.
• Authors of publication: Kunchur, Harish S.; Radhakrishna, Latchupatula; Pandey, Madhusudan K.; Balakrishna, Maravanji S.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 39
• Pages of publication: 4835 - 4838
• a: 10.7527 ± 0.0004 Å
• b: 12.1363 ± 0.0005 Å
• c: 15.65 ± 0.0006 Å
• α: 96.247 ± 0.003°
• β: 94.277 ± 0.003°
• γ: 106.011 ± 0.003°
• Cell volume: 1939.69 ± 0.14 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0849
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1229
• Weighted residual factors for all reflections included in the refinement: 0.1449
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No