Information card for entry 4073752

Structure parameters

• Formula: C21 H33 Cl N2 O5
• Calculated formula: C21 H33 Cl N2 O5
• SMILES: [Cl-].O(c1c([N+]2CCN(C=2)c2ccccc2OC(C)C)cccc1)C(C)C.O.O.O
• Title of publication: Cyclometalated and Alkoxyphenyl-Substituted Palladium Imidazolin-2-ylidene Complexes. Synthetic, Structural, and Catalytic Studies
• Authors of publication: Stylianides, Neoklis; Danopoulos, Andreas A.; Pugh, David; Hancock, Fred; Zanotti-Gerosa, Antonio
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 23
• Pages of publication: 5627
• a: 15.436 ± 0.0006 Å
• b: 6.7896 ± 0.0002 Å
• c: 21.5079 ± 0.0008 Å
• α: 90°
• β: 94.606 ± 0.001°
• γ: 90°
• Cell volume: 2246.84 ± 0.14 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.0715
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.0932
• Weighted residual factors for all reflections included in the refinement: 0.1025
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No