Information card for entry 4076502

Structure parameters

• Chemical name: (E,E)-1,6,11-tris(4-tolylsulfonyl)-1,6,11-triazacyclopentadeca-3,8-diene- 13-ynenickel(0)-1,5-cyclooctadiene-nickel(0) penta-tetrahydrofuran solute
• Formula: C53 H77 N3 Ni O11 S3
• Calculated formula: C52.92 H37 N3 Ni O10.98 S3
• Title of publication: Nickel(0) Complexes of Polyunsaturated Azamacrocyclic Ligands
• Authors of publication: Brun, Sandra; Pla-Quintana, Anna; Roglans, Anna; Pörschke, Klaus-Richard; Goddard, Richard
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 5
• Pages of publication: 1983
• a: 11.5404 ± 0.0014 Å
• b: 17.8908 ± 0.0014 Å
• c: 13.864 ± 0.003 Å
• α: 90°
• β: 112.408 ± 0.011°
• γ: 90°
• Cell volume: 2646.3 ± 0.7 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.1228
• Residual factor for significantly intense reflections: 0.073
• Weighted residual factors for significantly intense reflections: 0.1567
• Weighted residual factors for all reflections included in the refinement: 0.181
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No