Information card for entry 4311287

Structure parameters

• Formula: C74 H122 Cl24 Fe6 N12 O24 S6
• Calculated formula: C74 H122 Cl24 Fe6 N12 O24 S6
• SMILES: C1C[O]2[Fe]345([N]1(CCC1OCCCO1)CC[O]3[Fe]136([N](CC[O]1[Fe]178([N](CC[O]7[Fe]79%10([N](CC[O]7[Fe]7%11%12([N](CC[O]7[Fe]7%132(N=C=S)[O]5CC[N]7(CCC2OCCCO2)CC[O]%12%13)(CC[O]%10%11)CCC2OCCCO2)N=C=S)(CC[O]19)CCC1OCCCO1)N=C=S)(CC[O]68)CCC1OCCCO1)N=C=S)(CC[O]43)CCC1OCCCO1)N=C=S)N=C=S.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.C(Cl)(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(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: 13.5427 ± 0.0002 Å
• b: 21.8038 ± 0.0003 Å
• c: 20.6024 ± 0.0004 Å
• α: 90°
• β: 97.316 ± 0.001°
• γ: 90°
• Cell volume: 6034 ± 0.17 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: 0.0851
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for significantly intense reflections: 0.1615
• Weighted residual factors for all reflections included in the refinement: 0.1804
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No