Information card for entry 7025437

Structure parameters

• Formula: C48 H64 Cl2 N8 O4 Pd
• Calculated formula: C48 H64 Cl2 N8 O4 Pd
• SMILES: CO.Cc1c(N2C3=[Pd]4([n]5c6ccccc6n(CC)c5CN3C=C2)[n]2c3ccccc3n(CC)c2CN2C=4N(C=C2)c2c(cc(cc2C)C)C)c(cc(c1)C)C.CO.[Cl-].CO.CO.[Cl-]
• Title of publication: Substituent-dependent structures and catalysis of benzimidazole-tethered N-heterocyclic carbene complexes of Ag(I), Ni(II) and Pd(II).
• Authors of publication: Li, Fuwei; Hu, Jian Jin; Koh, Lip Lin; Hor, T. S. Andy
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 22
• Pages of publication: 5231 - 5241
• a: 10.6719 ± 0.0008 Å
• b: 10.8574 ± 0.0007 Å
• c: 11.6284 ± 0.0008 Å
• α: 67.763 ± 0.002°
• β: 84.498 ± 0.002°
• γ: 76.012 ± 0.002°
• Cell volume: 1210.17 ± 0.15 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0531
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1127
• Weighted residual factors for all reflections included in the refinement: 0.116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No