Information card for entry 2011114

Structure parameters

• Chemical name: tetraallyl (2,2'-bipyridyl)-rac-3,3,7,7-tetramethyl-trans-5-palladatricyclo [4.1.0.0^2,4^]heptane-1,2,4,6-tetracarboxylate
• Formula: C36 H40 N2 O8 Pd
• Calculated formula: C36 H40 N2 O8 Pd
• SMILES: [Pd]12([n]3c(c4[n]1cccc4)cccc3)[C@@]1(C([C@@]1([C@@]1([C@]2(C1(C)C)C(=O)OCC=C)C(=O)OCC=C)C(=O)OCC=C)(C)C)C(=O)OCC=C.[Pd]12([n]3c(c4[n]1cccc4)cccc3)[C@]1(C([C@]1([C@]1([C@@]2(C1(C)C)C(=O)OCC=C)C(=O)OCC=C)C(=O)OCC=C)(C)C)C(=O)OCC=C
• Title of publication: Tetraallyl (2,2'-bipyridyl)-<i>rac</i>-3,3,7,7-tetramethyl-<i>trans</i>-5-palladatricyclo[4.1.0.0^2,^^4^]heptane-1,2,4,6-tetracarboxylate above and below the phase-transition temperature of 194K
• Authors of publication: Bats, Jan W.; Rivas Nass, Andreas; Hashmi, A. Stephen K.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 7
• Pages of publication: 814 - 817
• a: 9.0197 ± 0.0006 Å
• b: 17.918 ± 0.002 Å
• c: 21.375 ± 0.003 Å
• α: 95.641 ± 0.012°
• β: 97.375 ± 0.011°
• γ: 93.083 ± 0.009°
• Cell volume: 3401.6 ± 0.7 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.079
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for all reflections included in the refinement: 0.1009
• Goodness-of-fit parameter for all reflections included in the refinement: 1.212
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes