Information card for entry 7048356

Structure parameters

• Chemical name: 6d
• Formula: C16 H12 Mn N O4
• Calculated formula: C16 H12 Mn N O4
• 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: 30.935 ± 0.003 Å
• b: 6.1805 ± 0.0005 Å
• c: 15.124 ± 0.0014 Å
• α: 90°
• β: 108.124 ± 0.004°
• γ: 90°
• Cell volume: 2748.1 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0609
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1183
• Weighted residual factors for all reflections included in the refinement: 0.1227
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No