Information card for entry 7128128

Structure parameters

• Formula: C37 H28 Cl N O P2 Pd
• Calculated formula: C37 H28 Cl N O P2 Pd
• SMILES: [Pd]12([P](c3ccccc3)(c3ccccc3)c3ccccc3C(=O)N2c2c([P]1(c1ccccc1)c1ccccc1)cccc2)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: 9.6861 ± 0.0002 Å
• b: 10.1225 ± 0.0002 Å
• c: 17.843 ± 0.0004 Å
• α: 91.809 ± 0.002°
• β: 95.505 ± 0.002°
• γ: 115.634 ± 0.002°
• Cell volume: 1564.79 ± 0.06 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: 0.0408
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0765
• Weighted residual factors for all reflections included in the refinement: 0.0799
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No