Information card for entry 4082225

Structure parameters

• Formula: C55 H52 Br N3 O6 Pd
• Calculated formula: C55 H52 Br N3 O6 Pd
• SMILES: [Pd]123(Br)[N](=C(Nc4ccccc4C)Nc4ccccc4C)c4c(cccc4C)[C]1(C(=O)OCC)=[C]12C(c2ccccc2)(c2ccccc2)C(=C(c2ccccc2)C31C(=O)OCC)C(=O)OCC
• Title of publication: Insertion Reactions of Six-Membered CyclopalladatedN,N′,N″-Triarylguanidine, [Pd{κ2(C,N)-C6H3Me-3(NHC(NHAr)(═NAr))-2}(μ-Br)]2(Ar = 2-MeC6H4) with PhC≡C—C(O)OR (R = Me and Et): A Gateway to Second Orthopalladation through Novel Rearrangements
• Authors of publication: Saxena, Priya; Thirupathi, Natesan; Nethaji, Munirathinam
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 24
• Pages of publication: 7580
• a: 11.1066 ± 0.0004 Å
• b: 12.5652 ± 0.0005 Å
• c: 17.5018 ± 0.0005 Å
• α: 94.101 ± 0.003°
• β: 100.61 ± 0.004°
• γ: 101.824 ± 0.003°
• Cell volume: 2334.6 ± 0.15 ų
• Cell temperature: 116 ± 2 K
• Ambient diffraction temperature: 116 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0402
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0759
• Weighted residual factors for all reflections included in the refinement: 0.079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No