Information card for entry 7024317

Structure parameters

• Formula: C38 H34 Fe2 N16 O2 S4
• Calculated formula: C38 H34 Fe2 N16 O2 S4
• SMILES: [nH]1ccc2c3cccc4c5cc[nH][n]5[Fe](N=C=S)([n]34)([n]12)(N=C=S)[n]1ccc(cc1)c1cc[n](cc1)[Fe]12([n]3[nH]ccc3c3cccc(c4cc[nH][n]24)[n]13)(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: 30.958 ± 0.003 Å
• b: 16.109 ± 0.001 Å
• c: 19.613 ± 0.002 Å
• α: 90°
• β: 117.5 ± 0.005°
• γ: 90°
• Cell volume: 8675.9 ± 1.4 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0416
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0905
• Weighted residual factors for all reflections included in the refinement: 0.0972
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No