Information card for entry 4344695

Structure parameters

• Formula: C83 H99 N6 O13 P S
• Calculated formula: C83 H99 N6 O13 P S
• SMILES: S=P12N(N=Cc3cccc(OCCCCOc4c(OC)cc5Cc6c(cc(OC)c(OCCCCOc7cccc(C=NN2C)c7O)c6)Cc2c(cc(OC)c(OCCCCOc6cccc(C=NN1C)c6O)c2)Cc5c4)c3O)C.OCC.c1(ccccc1)C.c1(ccccc1)C.c1(ccccc1)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: 38.233 ± 0.012 Å
• b: 18.704 ± 0.007 Å
• c: 25.634 ± 0.009 Å
• α: 90°
• β: 115.95 ± 0.03°
• γ: 90°
• Cell volume: 16483 ± 11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0919
• Residual factor for significantly intense reflections: 0.0816
• Weighted residual factors for significantly intense reflections: 0.2353
• Weighted residual factors for all reflections included in the refinement: 0.2481
• 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: Yes
• Has Fobs: No