Information card for entry 4311272

Structure parameters

• Formula: C108 H138 Cl6 Fe6 N6 O24
• Calculated formula: C108 H138 Cl6 Fe6 N6 O24
• SMILES: C1C[N]2(CC[O]3[Fe]452(Cl)[O]1[Fe]126(Cl)[N](CC[O]51)(CC[O]6[Fe]156(Cl)[N](CC[O]1[Fe]178(Cl)[N](CC[O]1[Fe]19%10(Cl)[N](CC[O]71)(CC[O]%10[Fe]173(Cl)[O]4CC[N]1(CCOCCOc1cccc3ccccc13)CC[O]97)CCOCCOc1cccc3ccccc13)(CC[O]58)CCOCCOc1cccc3ccccc13)(CC[O]26)CCOCCOc1cccc2ccccc12)CCOCCOc1cccc2ccccc12)CCOCCOc1cccc2ccccc12
• 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: 12.6321 ± 0.0001 Å
• b: 15.0623 ± 0.0002 Å
• c: 16.9855 ± 0.0002 Å
• α: 110.094 ± 0.001°
• β: 100.334 ± 0.001°
• γ: 105.692 ± 0.001°
• Cell volume: 2786.29 ± 0.07 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: 0.0529
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0905
• Weighted residual factors for all reflections included in the refinement: 0.1023
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No