Information card for entry 7048358

Structure parameters

• Chemical name: 6a
• Formula: C18 H17 Fe N O
• Calculated formula: C18 H17 Fe N O
• Title of publication: A novel type of organometallic 2-R-2,4-dihydro-1H-3,1-benzoxazine with R = [M(η⁵-C₅H₄)(CO)₃] (M = Re or Mn) units. Experimental and computational studies of the effect of substituent R on ring-chain tautomerism.
• Authors of publication: Oyarzo, Juan; Bosque, Ramón; Toro, Patricia; Silva, Carlos P.; Arancibia, Rodrigo; Font-Bardía, Mercè; Artigas, Vania; Calvis, Carme; Messeguer, Ramon; Klahn, A. Hugo; López, Concepción
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2019
• Journal volume: 48
• Journal issue: 3
• Pages of publication: 1023 - 1039
• a: 5.9213 ± 0.0002 Å
• b: 7.5337 ± 0.0003 Å
• c: 16.2535 ± 0.0007 Å
• α: 90°
• β: 96.7714 ± 0.0015°
• γ: 90°
• Cell volume: 720 ± 0.05 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0247
• Residual factor for significantly intense reflections: 0.0229
• Weighted residual factors for significantly intense reflections: 0.0559
• Weighted residual factors for all reflections included in the refinement: 0.0569
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No