Information card for entry 4311274

Structure parameters

• Formula: C102 H150 Fe6 N12 O30 S6
• Calculated formula: C102 H150 Fe6 N12 O30 S6
• SMILES: C1[N]2(CC[O]3[Fe]452(N=C=S)[O](C1)[Fe]126([O]7CC[N]8(CC[O]9[Fe]78([O]2CC[N]1(CC[O]56)CCOCCOCCOc1ccccc1)([O]1CC[N]2(CC[O]5[Fe]678([N](CC[O]6[Fe]6%103([N](CC[O]46)(CC[O]8%10)CCOCCOCCOc3ccccc3)N=C=S)(CC[O]7[Fe]9125N=C=S)CCOCCOCCOc1ccccc1)N=C=S)CCOCCOCCOc1ccccc1)N=C=S)CCOCCOCCOc1ccccc1)N=C=S)CCOCCOCCOc1ccccc1
• 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: 25.0845 ± 0.0006 Å
• b: 25.0845 ± 0.0006 Å
• c: 16.0454 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 8743.6 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0537
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.1031
• Weighted residual factors for all reflections included in the refinement: 0.1138
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No