Information card for entry 2007757

Structure parameters

• Chemical name: Ethanaminium, N,N,N-triethyl-, tetra-.mu.-carbonyleicosacarbonyldithalla- hexaferrate (2-) (2Fe-Fe) (8Fe-Tl) (2:1)
• Formula: C40 H40 Fe6 N2 O24 Tl2
• Calculated formula: C40 H40 Fe6 N2 O24 Tl2
• SMILES: [N+](CC)(CC)(CC)CC.C([Fe]123(C(=O)[Fe]3(C1=O)([Tl]12[Fe](C#[O])(C#[O])(C#[O])([Tl]2([Fe]34(C#[O])(C([Fe]24(C#[O])(C#[O])(C3=O)C#[O])=O)(C#[O])C#[O])[Fe]1(C#[O])(C#[O])(C#[O])C#[O])C#[O])(C#[O])(C#[O])C#[O])(C#[O])C#[O])#[O].C(C)[N+](CC)(CC)CC
• Title of publication: Bis(tetraethylammonium) tetra-μ-carbonyl-icosacarbonylhexairondithallate(2 <i>Fe</i>—<i>Fe</i>)(8 <i>Fe</i>—<i>Tl</i>)(2‒)
• Authors of publication: Guzman-Jimenez, Ilse Y.; Whitmire, Kenton H.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 10
• Pages of publication: IUC9800053
• a: 17.186 ± 0.003 Å
• b: 18.936 ± 0.004 Å
• c: 17.406 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5665 ± 2 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 6
• Space group number: 64
• Hermann-Mauguin space group symbol: C m c a
• Hall space group symbol: -C 2ac 2
• Residual factor for all reflections: 0.1755
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for all reflections: 0.169
• Weighted residual factors for significantly intense reflections: 0.1163
• Goodness-of-fit parameter for all reflections: 1.054
• Goodness-of-fit parameter for significantly intense reflections: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No