Information card for entry 7025438

Structure parameters

• Formula: C42 H50 Cl2 N8 Ni O3
• Calculated formula: C42 H50 Cl2 N8 Ni O3
• SMILES: [Ni]12([n]3c(n(c4c3cccc4)CC)CN3C=1N(C=C3)Cc1ccccc1)[n]1c(n(c3c1cccc3)CC)CN1C=2N(C=C1)Cc1ccccc1.[Cl-].[Cl-].OC.OC.O
• 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: 12.7175 ± 0.0006 Å
• b: 13.9369 ± 0.0007 Å
• c: 14.0231 ± 0.0007 Å
• α: 66.473 ± 0.001°
• β: 66.401 ± 0.001°
• γ: 71.588 ± 0.001°
• Cell volume: 2051.96 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0733
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1323
• Weighted residual factors for all reflections included in the refinement: 0.1422
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No