Information card for entry 7031196

Structure parameters

• Formula: C32 H28 Br2 N4 Pd
• Calculated formula: C32 H28 Br2 N4 Pd
• SMILES: Br[Pd](=C1N(c2ccccc2)C=CN1Cc1ccccc1)(=C1N(c2ccccc2)C=CN1Cc1ccccc1)Br
• Title of publication: Facile base-free in situ generation and palladation of mesoionic and normal N-heterocyclic carbenes at ambient conditions.
• Authors of publication: Sureshbabu, Bemineni; Ramkumar, Venkatachalam; Sankararaman, Sethuraman
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 28
• Pages of publication: 10710 - 10712
• a: 7.9729 ± 0.0003 Å
• b: 20.2336 ± 0.001 Å
• c: 9.0739 ± 0.0004 Å
• α: 90°
• β: 100.016 ± 0.0018°
• γ: 90°
• Cell volume: 1441.5 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0263
• Residual factor for significantly intense reflections: 0.0212
• Weighted residual factors for significantly intense reflections: 0.0578
• Weighted residual factors for all reflections included in the refinement: 0.0605
• Goodness-of-fit parameter for all reflections included in the refinement: 1.23
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No