Information card for entry 4311286

Structure parameters

• Formula: C90 H174 Fe6 N12 O12 S6
• Calculated formula: C90 H174 Fe6 N12 O12 S6
• SMILES: C1C[N]2(CC[O]3[Fe]452([O]1[Fe]126([N](CC[O]42)(CCCCCCCCCC)CC[O]1[Fe]124([N](CC[O]61)(CC[O]4[Fe]146([N](CC[O]1[Fe]178([N](CC[O]41)(CC[O]8[Fe]143([N](CC[O]71)(CC[O]54)CCCCCCCCCC)N=C=S)CCCCCCCCCC)N=C=S)(CC[O]26)CCCCCCCCCC)N=C=S)CCCCCCCCCC)N=C=S)N=C=S)N=C=S)CCCCCCCCCC
• 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: 14.254 ± 0.003 Å
• b: 15.202 ± 0.003 Å
• c: 15.362 ± 0.003 Å
• α: 115.01 ± 0.03°
• β: 92.71 ± 0.03°
• γ: 111.09 ± 0.03°
• Cell volume: 2735.2 ± 1.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0626
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1273
• Weighted residual factors for all reflections included in the refinement: 0.1423
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No