Information card for entry 7031193

Structure parameters

• Formula: C30 H26 I2 N6 Pd
• Calculated formula: C30 H26 I2 N6 Pd
• SMILES: c1([n+](nn(C)c1c1ccccc1)c1ccccc1)[Pd](c1c(c2ccccc2)n(C)n[n+]1c1ccccc1)(I)I
• 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: 9.0912 ± 0.0004 Å
• b: 9.6479 ± 0.0005 Å
• c: 9.7378 ± 0.0004 Å
• α: 100.783 ± 0.002°
• β: 90.525 ± 0.002°
• γ: 116.372 ± 0.002°
• Cell volume: 747.57 ± 0.06 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0598
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0943
• Weighted residual factors for all reflections included in the refinement: 0.1129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No