Information card for entry 7128125

Structure parameters

• Formula: C31 H23 Cl2 N O P2 Pd
• Calculated formula: C31 H23 Cl2 N O P2 Pd
• SMILES: [Pd]1([P](c2ccccc2N2[P]1(c1c(cccc1)C2=O)c1ccccc1)(c1ccccc1)c1ccccc1)(Cl)Cl
• 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: 21.0176 ± 0.0005 Å
• b: 11.6607 ± 0.0003 Å
• c: 11.4688 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2810.77 ± 0.11 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 7
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0312
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.064
• Weighted residual factors for all reflections included in the refinement: 0.0657
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No