Information card for entry 7704807

Structure parameters

• Formula: C13 H16 Fe N2 O2 S
• Calculated formula: C13 H16 Fe N2 O2 S
• SMILES: [Fe]12345678([cH]9[cH]8[cH]3[c]6(S(=O)(=O)N/N=C(C)/C)[cH]79)[cH]3[cH]2[cH]1[cH]4[cH]53
• Title of publication: Novel multifunctional and multitarget homo- (Fe₂) and heterobimetallic [(Fe,M) with M = Re or Mn] sulfonyl hydrazones.
• Authors of publication: Huentupil, Yosselin; Chung, Patricio; Novoa, Néstor; Arancibia, Rodrigo; Roussel, Pascal; Oyarzo, Juan; Klahn, A. Hugo; Silva, Carlos; Calvis, Carme; Messeguer, Ramon; Bosque, Ramón; López, Concepción
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 35
• Pages of publication: 12249 - 12265
• a: 20.8459 ± 0.001 Å
• b: 9.8908 ± 0.0005 Å
• c: 13.3379 ± 0.0007 Å
• α: 90°
• β: 95.843 ± 0.003°
• γ: 90°
• Cell volume: 2735.8 ± 0.2 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 6
• 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: 0.0486
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.1059
• Weighted residual factors for all reflections included in the refinement: 0.1117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No