Information card for entry 7005887

Structure parameters

• Formula: C16 H22 Cl N3 O
• Calculated formula: C16 H22 Cl N3 O
• SMILES: [Cl-].O=C(NC(C)(C)C)C[n+]1cn(cc1)Cc1ccccc1
• Title of publication: Air-stable, convenient to handle Pd based PEPPSI (pyridine enhanced precatalyst preparation, stabilization and initiation) themed precatalysts of N/O-functionalized N-heterocyclic carbenes and its utility in Suzuki-Miyaura cross-coupling reaction.
• Authors of publication: Ray, Lipika; Shaikh, Mobin M.; Ghosh, Prasenjit
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 40
• Pages of publication: 4546 - 4555
• a: 6.0741 ± 0.0003 Å
• b: 10.996 ± 0.003 Å
• c: 12.313 ± 0.004 Å
• α: 82.75 ± 0.02°
• β: 83.452 ± 0.014°
• γ: 81.642 ± 0.013°
• Cell volume: 803.3 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0566
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.1049
• Weighted residual factors for all reflections included in the refinement: 0.1204
• Goodness-of-fit parameter for all reflections included in the refinement: 1.207
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No