Information card for entry 4311290

Structure parameters

• Formula: C100 H142 Cl12 Fe6 N12 O12 S6
• Calculated formula: C100 H142 Cl12 Fe6 N12 O12 S6
• SMILES: C(=N[Fe]1234[O]5CC[N]6(CC[O]7[Fe]856(N=C=S)[O]2CC[N]1(CC[O]3[Fe]123(N=C=S)[N](CC[O]2[Fe]256(N=C=S)[N](CC[O]15)(CC[O]6[Fe]156(N=C=S)[N](CC[O]21)(CC[O]5[Fe]127(N=C=S)[N](CC[O]81)(CC[O]62)Cc1ccc(cc1)C(C)(C)C)Cc1ccc(cc1)C(C)(C)C)Cc1ccc(cc1)C(C)(C)C)(CC[O]43)Cc1ccc(cc1)C(C)(C)C)Cc1ccc(cc1)C(C)(C)C)Cc1ccc(cc1)C(C)(C)C)=S.C(Cl)(Cl)Cl.ClC(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Six-Membered Metalla-coronands. Synthesis and Crystal Packing: Columns, Compartments, and 3D-Networks,
• Authors of publication: Rolf W. Saalfrank; Christian Deutscher; Stefan Sperner; Takayuki Nakajima; Ayuk M. Ako; Eveline Uller; Frank Hampel; Frank W. Heinemann
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 4372 - 4382
• a: 13.2578 ± 0.0004 Å
• b: 19.22 ± 0.0003 Å
• c: 24.8933 ± 0.0008 Å
• α: 90°
• β: 96.635 ± 0.0011°
• γ: 90°
• Cell volume: 6300.7 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1042
• Residual factor for significantly intense reflections: 0.0781
• Weighted residual factors for significantly intense reflections: 0.2148
• Weighted residual factors for all reflections included in the refinement: 0.2334
• Goodness-of-fit parameter for all reflections included in the refinement: 1.564
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No