Information card for entry 7034711

Structure parameters

• Formula: C42 H22 F6 Fe N10 S2
• Calculated formula: C42 H22 F6 Fe N10 S2
• SMILES: c1ccc2c3[n]1[Fe]1(N=C=S)(N=C=S)([n]4cccc5c4c4c(ccc[n]14)c1[nH]c(nc51)c1c(cccc1)C(F)(F)F)[n]1c3c(ccc1)c1[nH]c(nc21)c1c(cccc1)C(F)(F)F
• Title of publication: Two-step magnetic switching in a mononuclear iron(ii) complex around room temperature.
• Authors of publication: Yang, Qian; Cheng, Xin; Wang, YeXin; Wang, BingWu; Wang, ZheMing; Gao, Song
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 19
• Pages of publication: 8938 - 8941
• a: 12.8121 ± 0.0004 Å
• b: 10.0581 ± 0.0004 Å
• c: 29.6866 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3825.6 ± 0.2 ų
• Cell temperature: 230.01 ± 0.1 K
• Ambient diffraction temperature: 230.01 ± 0.1 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: 0.0604
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1372
• Weighted residual factors for all reflections included in the refinement: 0.1449
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No