Information card for entry 4080388

Structure parameters

• Chemical name: N,N'-bis(4-tolylsulfonyl)- 4,9-diazadodeca-1,11-diene-6-yne-nickel
• Formula: C24 H28 N2 Ni O4 S2
• Calculated formula: C24 H28 N2 Ni O4 S2
• SMILES: C1N(C[CH]2[Ni]345([CH2]=[CH]13)[CH2]=[CH]4CN(C[CH]=25)S(=O)(=O)c1ccc(cc1)C)S(=O)(=O)c1ccc(cc1)C
• Title of publication: Nickel(0) Complexes of Acyclic Polyunsaturated Aza Ligands
• Authors of publication: Brun, Sandra; Torres, Óscar; Pla-Quintana, Anna; Roglans, Anna; Goddard, Richard; Pörschke, Klaus-Richard
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 6
• Pages of publication: 1710
• a: 11.0828 ± 0.0013 Å
• b: 12.9661 ± 0.0016 Å
• c: 15.6133 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2243.6 ± 0.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0276
• Residual factor for significantly intense reflections: 0.0246
• Weighted residual factors for significantly intense reflections: 0.072
• Weighted residual factors for all reflections included in the refinement: 0.0736
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No