Information card for entry 7042285

Structure parameters

• Formula: C58 H60 Fe2 N6 O12
• Calculated formula: C58 H60 Fe2 N6 O12
• SMILES: c12c(cccc1C1[N]3=Cc4c(O[Fe]5673[O]2[Fe]238([N]1=Cc1c(O2)c(OCC)ccc1)[N](C(c1c(c(ccc1)OCC)[O]63)[N]5=Cc1c(O7)c(OCC)ccc1)=Cc1c(O8)c(OCC)ccc1)c(OCC)ccc4)OCC.N#CC.N#CC
• Title of publication: Magnetostructural relationship for μ2-phenoxido bridged ferric dimers.
• Authors of publication: Yu, Fei; Cao, Zi-Heng; Ge, Jing-Yuan; Sun, Yi-Chen; Ouyang, Zhong-Wen; Zuo, Jing-Lin; Wang, Zhenxing; Kurmoo, Mohamedally
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 13
• Pages of publication: 4317 - 4324
• a: 11.1136 ± 0.0013 Å
• b: 11.1242 ± 0.0013 Å
• c: 11.8534 ± 0.0014 Å
• α: 101.631 ± 0.002°
• β: 106.228 ± 0.002°
• γ: 90.58 ± 0.002°
• Cell volume: 1374.7 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0456
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1166
• Weighted residual factors for all reflections included in the refinement: 0.1202
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No