Information card for entry 2311934

Structure parameters

• Chemical name: Di-μ-chlorido-bis{μ-calix[2]imidazolium[2]imidazolylidene[2]pyrazolate}trinickel(II) tetrakis(hexafluoridophosphate) acetonitrile tetrasolvate
• Formula: C56 H60 Cl2 F24 N28 Ni3 P4
• Calculated formula: C56 H60 Cl2 F24 N28 Ni3 P4
• SMILES: C1n2c[n+](cc2)Cc2cc3CN4C5N(C=C4)CN4C6N(C=C4)Cc4n7[n](c(c4)C[n+]4cn1cc4)[Ni]1([n]2n3[Ni]=5=67)(n2c3C[n+]4ccn(c4)Cn4c[n+](cc4)Cc4cc5CN6C7=[Ni]8(n5[n]14)[n]2c(c3)CN1C=8N(CN7C=C6)C=C1)(Cl)Cl.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].N#CC.N#CC.C(#N)C.C(#N)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: A hybrid imidazolylidene/imidazolium nickel NHC complex: an isolated intermediate.
• Authors of publication: Altmann, Philipp J.; Ehrenreich, Michael; Pöthig, Alexander
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2017
• Journal volume: 73
• Journal issue: Pt 11
• Pages of publication: 880 - 884
• a: 11.8775 ± 0.0009 Å
• b: 13.3374 ± 0.0009 Å
• c: 13.9741 ± 0.0009 Å
• α: 66.056 ± 0.003°
• β: 73.926 ± 0.003°
• γ: 65.297 ± 0.003°
• Cell volume: 1822.6 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.066
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.0853
• Weighted residual factors for all reflections included in the refinement: 0.0943
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No