Information card for entry 7034712

Structure parameters

• Formula: C42 H22 F6 Fe N10 S2
• Calculated formula: C42 H22 F6 Fe N10 S2
• SMILES: c12c3c(c4ccc[n]5c4c1[n]([Fe]15(N=C=S)(N=C=S)[n]4cccc5c6c(c7ccc[n]1c7c45)[nH]c(n6)c1c(cccc1)C(F)(F)F)ccc2)[nH]c(n3)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: 12.8112 ± 0.0005 Å
• b: 10.0738 ± 0.0004 Å
• c: 29.6623 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3828.1 ± 0.3 ų
• Cell temperature: 250 ± 0.1 K
• Ambient diffraction temperature: 250 ± 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: 0.0708
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1377
• Weighted residual factors for all reflections included in the refinement: 0.1497
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No