Information card for entry 7042021

Structure parameters

• Formula: C27 H36 I3 N5 Pd
• Calculated formula: C27 H36 I3 N5 Pd
• SMILES: I[Pd](=C1N(CCN1c1c(cc(cc1C)C)C)C[N+]1=CN(CC1)c1c(cc(cc1C)C)C)(I)I.N#CC
• Title of publication: Chelated bis(NHC) complexes of saturated (imidazolin-2-ylidene) NHC ligands: structural authentication and facile ligand fragmentation.
• Authors of publication: Gardiner, Michael G.; McGuinness, David S.; Vanston, Catriona R.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 9
• Pages of publication: 3051 - 3058
• a: 10.721 ± 0.002 Å
• b: 20.8 ± 0.002 Å
• c: 15.02 ± 0.002 Å
• α: 90°
• β: 110.83 ± 0.01°
• γ: 90°
• Cell volume: 3130.5 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 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: 0.0918
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.1254
• Weighted residual factors for all reflections included in the refinement: 0.1425
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No