Information card for entry 7064332

Structure parameters

• Formula: C21 H21 Cl N5 O2 Pd S
• Calculated formula: C21 H21 Cl N5 O2 Pd S
• Title of publication: Bromoamination of α,β-unsaturated keto alkenes by palladium(ii) metalallocycles: experimental and theoretical approaches
• Authors of publication: Nandhini, S.; Dharani, S.; Mugesh, B.; Prabusankar, G.; Mohanapriya, S.; Shankar, R.; Prabhakaran, R.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2026
• Journal volume: 50
• Journal issue: 3
• Pages of publication: 1602 - 1612
• a: 7.5069 ± 0.0008 Å
• b: 12.9454 ± 0.0014 Å
• c: 12.9847 ± 0.0014 Å
• α: 61.465 ± 0.003°
• β: 88.838 ± 0.004°
• γ: 85.449 ± 0.004°
• Cell volume: 1104.8 ± 0.2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273.15 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: 0.098
• Residual factor for significantly intense reflections: 0.0871
• Weighted residual factors for significantly intense reflections: 0.2998
• Weighted residual factors for all reflections included in the refinement: 0.3094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0377
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No