Information card for entry 4083839

Structure parameters

• Formula: C42 H46 Br2 N6 O4 Pd
• Calculated formula: C42 H46 Br2 N6 O4 Pd
• SMILES: CC(=O)OCCCN1C(=[Pd](=C2N(c3ccccc3N2CCCOC(=O)C)Cc2ccccc2)(Br)Br)N(c2ccccc12)Cc1ccccc1.C(#N)C.C(#N)C
• Title of publication: Bis(functionalized NHC) Palladium(II) Complexes via a Postmodification Approach
• Authors of publication: Teng, Qiaoqiao; Upmann, Daniel; Ng Wijaya, Sheena Ai Zi; Huynh, Han Vinh
• Journal of publication: Organometallics
• Year of publication: 2014
• Pages of publication: 140630123629004
• a: 8.449 ± 0.0004 Å
• b: 23.3113 ± 0.0012 Å
• c: 10.4417 ± 0.0004 Å
• α: 90°
• β: 94.643 ± 0.002°
• γ: 90°
• Cell volume: 2049.82 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0661
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0735
• Weighted residual factors for all reflections included in the refinement: 0.0801
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No