Information card for entry 7024315

Structure parameters

• Formula: C38 H34 Fe2 N16 O2 S4
• Calculated formula: C38 H34 Fe2 N16 O2 S4
• SMILES: [Fe]12([n]3c(cccc3c3[n]2[nH]cc3)c2[n]1[nH]cc2)([n]1ccc(cc1)c1cc[n]([Fe]23([n]4c(cccc4c4[n]3[nH]cc4)c3[n]2[nH]cc3)(N=C=S)N=C=S)cc1)(N=C=S)N=C=S.OC.OC
• Title of publication: Crystallographic elucidation of purely structural, thermal and light-induced spin transitions in an iron(II) binuclear complex.
• Authors of publication: Kaiba, A.; Shepherd, H. J.; Fedaoui, D.; Rosa, P.; Goeta, A. E.; Rebbani, N.; Létard, J F; Guionneau, P.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 11
• Pages of publication: 2910 - 2918
• a: 15.891 ± 0.0007 Å
• b: 17.3839 ± 0.0007 Å
• c: 18.3423 ± 0.0008 Å
• α: 72.048 ± 0.001°
• β: 90.001 ± 0.001°
• γ: 62.798 ± 0.001°
• Cell volume: 4227.3 ± 0.3 ų
• Cell temperature: 30 ± 2 K
• Ambient diffraction temperature: 30 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0473
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.0894
• Weighted residual factors for all reflections included in the refinement: 0.0922
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No