Information card for entry 4080390

Structure parameters

• Chemical name: N,N'-bis(4-tolylsulfonyl)- 4,9-diazatrideca-1,6-diene-11-yne-nickel hemi-tetrahydrofuran solute
• Formula: C54 H72 N4 Ni2 O9 S4
• Calculated formula: C54 H72 N4 Ni2 O9 S4
• 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: 10.7565 ± 0.0018 Å
• b: 15.921 ± 0.003 Å
• c: 16.427 ± 0.003 Å
• α: 90°
• β: 105.413 ± 0.002°
• γ: 90°
• Cell volume: 2712 ± 0.8 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• 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: 0.0518
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1267
• Weighted residual factors for all reflections included in the refinement: 0.1323
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No