Information card for entry 7105414

Structure parameters

• Formula: C15 H27 Fe N7 O7 S
• Calculated formula: C15 H27 Fe N7 O7 S
• SMILES: [Fe]123(OS(=O)(=O)[O-])[N](CC[N]1=C1OCCN1)(CC[N]2=C1OCCN1)CC[N]3=C1OCCN1
• Title of publication: Utilizing tautomerization of 2-amino-oxazoline in hydrogen bonding tripodal ligands
• Authors of publication: Park, Young Jun; Sickerman, Nathaniel S.; Ziller, Joseph W.; Borovik, A. S.
• Journal of publication: Chemical Communications
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 15
• Pages of publication: 2584
• a: 9.548 ± 0.001 Å
• b: 14.2375 ± 0.0015 Å
• c: 14.8769 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2022.4 ± 0.4 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0252
• Residual factor for significantly intense reflections: 0.0231
• Weighted residual factors for significantly intense reflections: 0.058
• Weighted residual factors for all reflections included in the refinement: 0.0589
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No