Information card for entry 7050056

Structure parameters

• Chemical name: N,N'-Bis-{[1-(n-hexyl)-3-methyl-5-oxo-2-pyrazolin-4-ilpropyliden]-1-yl} ethylenedi-amino manganese(V)
• Formula: C28 H48 Mn N7 O2
• Calculated formula: C28 H48 Mn N7 O2
• SMILES: [Mn]123(#N)[O]=C4N(NC(=C4C(=[N]1CC[N]3=C(C1C(=[O]2)N(NC=1C)CCCCCC)CC)CC)C)CCCCCC
• Title of publication: Pyrazolone-based nitrido complexes: synthesis and nitrogen transfer to alkenes
• Authors of publication: Fredy R. Pérez; Julio Belmar; Yanko Moreno; Ricardo Baggio; Octavio Peña
• Journal of publication: New Journal of Chemistry
• Year of publication: 2005
• Journal volume: 29
• Journal issue: 2
• Pages of publication: 283
• a: 9.278 ± 0.0011 Å
• b: 13.531 ± 0.0016 Å
• c: 13.9489 ± 0.0017 Å
• α: 113.953 ± 0.003°
• β: 90.227 ± 0.002°
• γ: 102.32 ± 0.002°
• Cell volume: 1555.4 ± 0.3 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1384
• Residual factor for significantly intense reflections: 0.0672
• Weighted residual factors for significantly intense reflections: 0.1564
• Weighted residual factors for all reflections included in the refinement: 0.1961
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No