Information card for entry 2229280

Structure parameters

• Chemical name: Bis(2-{5-[(2-carboxyphenyl)sulfanylmethyl]-2,4-dimethylbenzylsulfanyl}benzoato-\ κ^2^<i>O</i>,<i>O</i>')bis(pyridine-κ<i>N</i>)iron(II)
• Formula: C58 H52 Fe N2 O8 S4
• Calculated formula: C58 H52 Fe N2 O8 S4
• SMILES: C1(c2c(SCc3c(C)cc(C)c(c3)CSc3ccccc3C(=O)O)cccc2)=[O][Fe]2([n]3ccccc3)(O1)([n]1ccccc1)[O]=C(c1ccccc1SCc1c(C)cc(C)c(c1)CSc1ccccc1C(=O)O)O2
• Title of publication: Bis(2-{5-[(2-carboxyphenyl)sulfanylmethyl]-2,4-dimethylbenzylsulfanyl}benzoato-κ^2^<i>O</i>,<i>O</i>')bis(pyridine-κ<i>N</i>)iron(II)
• Authors of publication: Xu, Yu-Min; Hu, Tuo-Ping
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 2
• Pages of publication: m159
• a: 16.987 ± 0.005 Å
• b: 9.635 ± 0.003 Å
• c: 31.982 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5234 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1026
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.0945
• Weighted residual factors for all reflections included in the refinement: 0.1135
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes