Information card for entry 4311278

Structure parameters

• Formula: C144 H178 Cl10 Fe6 N6 O24
• Calculated formula: C144 H178 Cl10 Fe6 N6 O24
• SMILES: C1C[O]2[Fe]345(Cl)[N]1(CC[O]3[Fe]136(Cl)[N](CC[O]1[Fe]178(Cl)[N](CC[O]7[Fe]79%10(Cl)[N](CC[O]17)(CC[O]9[Fe]179(Cl)[N](CC[O]7[Fe]7%112(Cl)[N](CC[O]57)(CC[O]1%11)CCOCCOc1ccccc1C#Cc1ccccc1)(CC[O]%109)CCOCCOc1ccccc1C#Cc1ccccc1)CCOCCOc1ccccc1C#Cc1ccccc1)(CC[O]68)CCOCCOc1ccccc1C#Cc1ccccc1)(CC[O]43)CCOCCOc1c(cccc1)C#Cc1ccccc1)CCOCCOc1ccccc1C#Cc1ccccc1.C(Cl)Cl.CCCCC.CCCCC.C(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: 15.3262 ± 0.0005 Å
• b: 15.7033 ± 0.0004 Å
• c: 16.1823 ± 0.0005 Å
• α: 79.255 ± 0.002°
• β: 76.067 ± 0.001°
• γ: 76.438 ± 0.002°
• Cell volume: 3639.6 ± 0.19 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: 0.0984
• Residual factor for significantly intense reflections: 0.08
• Weighted residual factors for significantly intense reflections: 0.241
• Weighted residual factors for all reflections included in the refinement: 0.2549
• Goodness-of-fit parameter for all reflections included in the refinement: 1.889
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No