Information card for entry 4070689

Structure parameters

• Formula: C84 H106 Br2 N6 O3 Pd2
• Calculated formula: C84 H106 Br2 N6 O3 Pd2
• SMILES: Br[Pd]12[N]([C@H]3[C@@H](CCCC3)N3C=1N(C=C3c1ccccc1)C(C)C)=Cc1cc(cc(c1O2)C(C)(C)C)C(C)(C)C.c1ccccc1.c1ccccc1.O
• Title of publication: Synthesis and Structural Variation of Iron, Rhodium, Palladium, and Silver Complexes of a Chiral N-Heterocyclic Carbene−Phenoxyimine Hybrid Ligand
• Authors of publication: Dyson, Gavin; Frison, Jean-Cédric; Simonovic, Stevan; Whitwood, Adrian C.; Douthwaite, Richard E.
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 2
• Pages of publication: 281
• a: 14.5583 ± 0.0008 Å
• b: 20.1309 ± 0.0011 Å
• c: 26.9433 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7896.3 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0554
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1292
• Weighted residual factors for all reflections included in the refinement: 0.1323
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No