Information card for entry 4125635

Structure parameters

• Common name: gloria01
• Chemical name: 'gloria01'
• Formula: C16 H31 F6 Fe N3 O P S2
• Calculated formula: C16 H31 F6 Fe N3 O P S2
• SMILES: [Fe]12345S(=[O]2)C(C)(C)C(=[N]3CCC[NH]4CCC[N]5=C(C)C([S]1)(C)C)C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Metal-Assisted Oxo Atom Addition to an Fe(III) Thiolate.
• Authors of publication: Villar-Acevedo, Gloria; Lugo-Mas, Priscilla; Blakely, Maike N.; Rees, Julian A.; Ganas, Abbie S.; Hanada, Erin M.; Kaminsky, Werner; Kovacs, Julie A.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 1
• Pages of publication: 119 - 129
• a: 12.355 ± 0.0005 Å
• b: 15.307 ± 0.0008 Å
• c: 14.802 ± 0.0007 Å
• α: 90°
• β: 123.147 ± 0.003°
• γ: 90°
• Cell volume: 2343.8 ± 0.2 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1447
• Residual factor for significantly intense reflections: 0.0711
• Weighted residual factors for significantly intense reflections: 0.174
• Weighted residual factors for all reflections included in the refinement: 0.2019
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No