Information card for entry 4074277

Structure parameters

• Formula: C14 H12 Br N S
• Calculated formula: C14 H12 Br N S
• SMILES: [Br-].s1c[n+](c2c1cccc2)Cc1ccccc1
• Title of publication: Convenient Entry to Mono- and Dinuclear Palladium(II) Benzothiazolin-2-ylidene Complexes and Their Activities toward Heck Coupling
• Authors of publication: Yen, Swee Kuan; Koh, Lip Lin; Hahn, F. Ekkehardt; Huynh, Han Vinh; Hor, T. S. Andy
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 21
• Pages of publication: 5105
• a: 8.2698 ± 0.0007 Å
• b: 12.2681 ± 0.001 Å
• c: 13.0713 ± 0.0011 Å
• α: 90°
• β: 103.714 ± 0.002°
• γ: 90°
• Cell volume: 1288.34 ± 0.19 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• 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: 0.0329
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for significantly intense reflections: 0.0652
• Weighted residual factors for all reflections included in the refinement: 0.0676
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No