Information card for entry 7035207

Structure parameters

• Formula: C14 H13 Cl N4 Pd Se
• Calculated formula: C14 H13 Cl N4 Pd Se
• SMILES: [Pd]12(=C3N(C=CN3c3cccc(N4C=CN(C4=[Se]1)C)c23)C)Cl
• Title of publication: Bis(chalcogenones) as pincer ligands: isolation and Heck activity of the selone-ligated unsymmetrical C,C,Se-Pd pincer complex.
• Authors of publication: Ghavale, Ninad; Manjare, Sudesh T.; Singh, Harkesh B.; Butcher, Ray J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 26
• Pages of publication: 11893 - 11900
• a: 8.0559 ± 0.0002 Å
• b: 13.1124 ± 0.0003 Å
• c: 13.8977 ± 0.0003 Å
• α: 90°
• β: 96.673 ± 0.002°
• γ: 90°
• Cell volume: 1458.1 ± 0.06 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• 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: 0.0417
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.1091
• Weighted residual factors for all reflections included in the refinement: 0.1107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No