Information card for entry 7048357

Structure parameters

• Chemical name: 6c
• Formula: C16 H12 N O4 Re
• Calculated formula: C16 H12 N O4 Re
• 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: 15.3555 ± 0.0007 Å
• b: 6.1536 ± 0.0003 Å
• c: 29.7559 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2811.7 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0439
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0791
• Weighted residual factors for all reflections included in the refinement: 0.0822
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No