Information card for entry 4344696

Structure parameters

• Formula: C60 H66 Fe N6 O12 P S
• Calculated formula: C60 H66 Fe N6 O12 P S
• SMILES: [Fe]12345[N]6N(P7(=S)N([N]2=Cc2cccc(c2O3)OCCCCOc2c(cc3c(c2)Cc2cc(c(OCCCCOc8cccc(C=[N]4N7C)c8O5)cc2Cc2cc(c(OCCCCOc4cccc(C=6)c4O1)cc2C3)OC)OC)OC)C)C
• Title of publication: Synthesis and Structural Studies of Gallium(III) and Iron(III) Hemicryptophane Complexes.
• Authors of publication: Gosse, Isabelle; Robeyns, Koen; Bougault, Catherine; Martinez, Alexandre; Tinant, Bernard; Dutasta, Jean-Pierre
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 3
• Pages of publication: 1011 - 1013
• a: 12.05 ± 0.005 Å
• b: 12.144 ± 0.005 Å
• c: 23.02 ± 0.009 Å
• α: 79.22 ± 0.02°
• β: 81.96 ± 0.02°
• γ: 61.53 ± 0.02°
• Cell volume: 2904 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0828
• Residual factor for significantly intense reflections: 0.0707
• Weighted residual factors for significantly intense reflections: 0.1935
• Weighted residual factors for all reflections included in the refinement: 0.2059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No