Information card for entry 7035206

Structure parameters

• Formula: C32 H23 Br N6 Se2
• Calculated formula: C32 H23 Br N6 Se2
• SMILES: Brc1c(cccc1CN1C(=[Se])N(c2c1cccc2)c1ccccn1)CN1C(=[Se])N(c2c1cccc2)c1ccccn1
• 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: 13.4416 ± 0.0004 Å
• b: 20.7586 ± 0.0007 Å
• c: 12.6712 ± 0.0004 Å
• α: 90°
• β: 107.462 ± 0.004°
• γ: 90°
• Cell volume: 3372.7 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.1834
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1135
• Weighted residual factors for all reflections included in the refinement: 0.1285
• Goodness-of-fit parameter for all reflections included in the refinement: 0.725
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No