Information card for entry 7042286

Structure parameters

• Formula: C46 H36 Fe2 N6 O6
• Calculated formula: C46 H36 Fe2 N6 O6
• SMILES: c12c(cccc1)[O]1[Fe]3456[N](=Cc7c(cccc7)O3)C2[N]2=Cc3c(cccc3)O[Fe]3712[N](=Cc1c(cccc1)O7)C(c1c(cccc1)[O]53)[N]4=Cc1c(cccc1)O6.N#CC.C(#N)C
• 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: 9.7626 ± 0.0007 Å
• b: 10.6307 ± 0.0008 Å
• c: 11.2997 ± 0.0009 Å
• α: 70.342 ± 0.002°
• β: 65.258 ± 0.002°
• γ: 88.55 ± 0.002°
• Cell volume: 993.8 ± 0.13 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0579
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1006
• Weighted residual factors for all reflections included in the refinement: 0.1072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No