Information card for entry 7003620

Structure parameters

• Formula: C52 H90 Fe7 O25 P4 S8
• Calculated formula: C52 H88 Fe7 O24 P4 S8
• SMILES: [Fe]123[S]4([Fe]567)[Fe]89%10([S]6%11[Fe]6%12[S]15[Fe]14([O]=P(S6)(O8)c4ccc(OC)cc4)([O]=P(S4)(O[Fe]468([S]37[Fe]3%11([O]=P(S2)(O9)c2ccc(OC)cc2)([O]=P(S%12)(O8)c2ccc(OC)cc2)[O](C)CC[O]3C)[O](C)CC[O]6C)c2ccc(OC)cc2)[O](C)CC[O]1C)[O](C)CC[O]%10C.O(C)CCOC.O(CCOC)C
• Title of publication: Cleavage of P‒S bonds and oxygenation by a trinuclear iron carboxylate: Synthesis and structures of iron clusters containing group 15/16 anions
• Authors of publication: Mitkina, Tatiana V.; Lan, Yanhua; Mereacre, Valeriu; Shi, Weifeng; Powell, Annie K.; Rothenberger, Alexander
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 9
• Pages of publication: 1136 - 1139
• a: 15.2153 ± 0.0008 Å
• b: 34.5374 ± 0.0007 Å
• c: 15.3203 ± 0.0019 Å
• α: 90°
• β: 106.522 ± 0.004°
• γ: 90°
• Cell volume: 7718.4 ± 1.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0716
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.0971
• Weighted residual factors for all reflections included in the refinement: 0.108
• Goodness-of-fit parameter for all reflections included in the refinement: 0.943
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No