Information card for entry 7112533

Structure parameters

• Formula: C83 H98 Br2 Cl2 N4 O Pd2
• Calculated formula: C83 H98 Br2 Cl2 N4 O Pd2
• SMILES: [Pd]12([Br][Pd]3(c4c(cccc4)c4c3[n+](c(n4c3c(C(C)C)cccc3C(C)C)c3ccccc3)c3c(cccc3C(C)C)C(C)C)[Br]1)c1n(c([n+](c1c1c2cccc1)c1c(C(C)C)cccc1C(C)C)c1ccccc1)c1c(C(C)C)cccc1C(C)C.ClCCl.O(CC)CC
• Title of publication: Abnormal N-heterocyclic carbene palladium complex: living catalyst for activation of aryl chlorides in Suzuki-Miyaura cross coupling.
• Authors of publication: Sau, Samaresh Chandra; Santra, Subhankar; Sen, Tamal K.; Mandal, Swadhin K.; Koley, Debasis
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2012
• Journal volume: 48
• Journal issue: 4
• Pages of publication: 555 - 557
• a: 16.4356 ± 0.0011 Å
• b: 23.377 ± 0.0016 Å
• c: 40.098 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 15406.3 ± 1.9 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0578
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.0815
• Weighted residual factors for all reflections included in the refinement: 0.0873
• Goodness-of-fit parameter for all reflections included in the refinement: 1.162
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No