Information card for entry 2014623

Structure parameters

• Chemical name: hexakis(S,S-diphenylsulfimide)iron(III) trichloride
• Formula: C72 H66 Cl3 Fe N6 S6
• Calculated formula: C72 H66 Cl3 Fe N6 S6
• SMILES: c1(ccccc1)S(c1ccccc1)=[NH][Fe]([NH]=S(c1ccccc1)c1ccccc1)([NH]=S(c1ccccc1)c1ccccc1)([NH]=S(c1ccccc1)c1ccccc1)([NH]=S(c1ccccc1)c1ccccc1)[NH]=S(c1ccccc1)c1ccccc1.[Cl-].[Cl-].[Cl-]
• Title of publication: The effect of hydrogen-bonding anions on the structure of metal‒sulfimide complexes
• Authors of publication: Dale, Sophie H.; Elsegood, Mark R. J.; Holmes, Kathryn E.; Kelly, Paul F.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 1
• Pages of publication: m34 - m39
• a: 18.8566 ± 0.0004 Å
• b: 18.8566 ± 0.0004 Å
• c: 18.8566 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6704.9 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 205
• Hermann-Mauguin space group symbol: P a -3
• Hall space group symbol: -P 2ac 2ab 3
• Residual factor for all reflections: 0.0777
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.101
• Weighted residual factors for all reflections included in the refinement: 0.1131
• 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: Yes