Information card for entry 4068007

Structure parameters

• Formula: C35 H37 F6 N5 O4 Pd
• Calculated formula: C35 H37 F6 N5 O4 Pd
• SMILES: [Pd](OC(=O)C(F)(F)F)(OC(=O)C(F)(F)F)(=C1N(c2ccccc2N1C(C)C)C(C)C)c1n(n[n+](c1c1ccccc1)Cc1ccccc1)C(C)C
• Title of publication: 1,2,3-Triazolin-5-ylidenes: Synthesis of Hetero-bis(carbene) Pd(II) Complexes, Determination of Donor Strengths, and Catalysis
• Authors of publication: Yuan, Dan; Huynh, Han Vinh
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 1
• Pages of publication: 405
• a: 13.266 ± 0.005 Å
• b: 13.365 ± 0.005 Å
• c: 20.934 ± 0.008 Å
• α: 90°
• β: 102.354 ± 0.012°
• γ: 90°
• Cell volume: 3626 ± 2 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0842
• Residual factor for significantly intense reflections: 0.0612
• Weighted residual factors for significantly intense reflections: 0.1384
• Weighted residual factors for all reflections included in the refinement: 0.1482
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No