Information card for entry 4076503

Structure parameters

• Chemical name: (E,E)-1,6,11-tris(4-tolylsulfonyl)-1,6,11-triazacyclopentadeca-3,8-diene- 13-yne-nickel(0)-1,5-cyclooctadiene-nickel(0)
• Formula: C39.67 H47 N3 Ni1.83 O6 S3
• Calculated formula: C39.672 H47.008 N3 Ni1.834 O6 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: 18.539 ± 0.003 Å
• b: 18.881 ± 0.003 Å
• c: 11.2747 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3946.5 ± 1 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.1214
• Residual factor for significantly intense reflections: 0.0857
• Weighted residual factors for significantly intense reflections: 0.2024
• Weighted residual factors for all reflections included in the refinement: 0.2199
• Goodness-of-fit parameter for all reflections included in the refinement: 1.163
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No