Information card for entry 4086968

Structure parameters

• Formula: C21 H25 Br2 Cl2 N3 O Pd
• Calculated formula: C21 H25 Br2 Cl2 N3 O Pd
• SMILES: [Pd](Br)(Br)(=C1N(c2ccccc2N1C(C)C)C(C)C)=C1Oc2c(N1)cccc2.C(Cl)Cl
• Title of publication: Donor Strength Determination of Benzoxazolin-2-ylidene, Benzobisoxazolin-2-ylidene, and Their Isocyanide Precursors by 13C NMR Spectroscopy of Their PdII and AuI Complexes
• Authors of publication: Meier, Martin; Tan, Tristan Tsai Yuan; Hahn, F. Ekkehardt; Huynh, Han Vinh
• Journal of publication: Organometallics
• Year of publication: 2017
• Journal volume: 36
• Journal issue: 2
• Pages of publication: 275
• a: 9.0934 ± 0.0013 Å
• b: 9.9794 ± 0.0015 Å
• c: 14.098 ± 0.002 Å
• α: 81.042 ± 0.005°
• β: 78.122 ± 0.004°
• γ: 81.507 ± 0.005°
• Cell volume: 1227.8 ± 0.3 ų
• Cell temperature: 99 ± 2 K
• Ambient diffraction temperature: 99 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0272
• Residual factor for significantly intense reflections: 0.0223
• Weighted residual factors for significantly intense reflections: 0.0561
• Weighted residual factors for all reflections included in the refinement: 0.058
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No