Information card for entry 4082229

Structure parameters

• Formula: C54 H49 D3 N4 O8 Pd
• Calculated formula: C54 H48 N4 O8 Pd
• SMILES: [Pd]12([N](=C(Nc3ccccc3C)Nc3ccccc3C)c3c(cccc3C)[C@@]1(C(=O)OC)C1=C(C(=O)OC)C(=C(C(=O)OC)[C@]1(c1ccccc1)c1ccccc21)c1ccccc1)[N]#CC.O.O.[Pd]12([N](=C(Nc3ccccc3C)Nc3ccccc3C)c3c(cccc3C)[C@]1(C(=O)OC)C1=C(C(=O)OC)C(=C(C(=O)OC)[C@@]1(c1ccccc1)c1ccccc21)c1ccccc1)[N]#CC.O.O
• 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: 30.8293 ± 0.0017 Å
• b: 12.9042 ± 0.0005 Å
• c: 26.2493 ± 0.0016 Å
• α: 90°
• β: 94.289 ± 0.005°
• γ: 90°
• Cell volume: 10413.4 ± 0.9 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0877
• Residual factor for significantly intense reflections: 0.0769
• Weighted residual factors for significantly intense reflections: 0.1883
• Weighted residual factors for all reflections included in the refinement: 0.1952
• Goodness-of-fit parameter for all reflections included in the refinement: 1.211
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No