Information card for entry 4311371

Structure parameters

• Formula: C38 H42 Fe3 N12 O4 S4
• Calculated formula: C38 H38 Fe3 N12 O4 S4
• SMILES: [Fe]1234([O]5[Fe]6([N](C[C@H]5C[N]1=C(c1[n]4cccc1)C)=C(C)c1[n]6cccc1)(N=C=S)N=C=S)[O]([C@@H](C[N]3=C(c1[n]2cccc1)C)C[N]4=C(C)c1[n]5cccc1)[Fe]45(N=C=S)(N=C=S)[OH2].O.[Fe]1234([O]5[Fe]6([N](C[C@@H]5C[N]1=C(c1[n]4cccc1)C)=C(C)c1[n]6cccc1)(N=C=S)N=C=S)[O]([C@H](C[N]3=C(c1[n]2cccc1)C)C[N]4=C(C)c1[n]5cccc1)[Fe]45(N=C=S)(N=C=S)[OH2].O
• Title of publication: An Unprecedented Trinuclear Structure Involving Two High-Spin and One Spin-Crossover Iron(II) Centers
• Authors of publication: George Psomas; Nicolas Bréfuel; Françoise Dahan; Jean-Pierre Tuchagues
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 4590 - 4594
• a: 10.773 ± 0.001 Å
• b: 12.2048 ± 0.0014 Å
• c: 19.0559 ± 0.0019 Å
• α: 76.908 ± 0.012°
• β: 89.106 ± 0.012°
• γ: 79.637 ± 0.012°
• Cell volume: 2399.8 ± 0.5 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.0761
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.1225
• Weighted residual factors for all reflections included in the refinement: 0.1283
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No