Information card for entry 4021804

Structure parameters

• Formula: C24 H32 Cl N5 O2
• Calculated formula: C24 H32 Cl N5 O2
• SMILES: [Cl-].O.O.n1n(c(cc1C)C)Cc1nc(ccc1)Cn1cc[n+](c1)c1c(cc(cc1C)C)C
• Title of publication: Pyridyl-Supported Pyrazolyl-N-Heterocyclic Carbene Ligands and the Catalytic Activity of Their Palladium Complexes in Suzuki-Miyaura Reactions
• Authors of publication: Fanlong Zeng; Zhengkun Yu
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 5274 - 5281
• a: 16.2963 ± 0.0018 Å
• b: 8.7755 ± 0.0009 Å
• c: 17.3718 ± 0.0019 Å
• α: 90°
• β: 99.707 ± 0.002°
• γ: 90°
• Cell volume: 2448.7 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1006
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.11
• Weighted residual factors for all reflections included in the refinement: 0.1243
• Goodness-of-fit parameter for all reflections included in the refinement: 0.853
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No