Information card for entry 4311289

Structure parameters

• Formula: C70 H98 Cl18 Fe6 N6 O14
• Calculated formula: C70 H98 Cl18 Fe6 N6 O14
• SMILES: C1C[O]2[Fe]345(Cl)[N]1(CC[O]3[Fe]136(Cl)[N](CC[O]3[Fe]378(Cl)[N](CC[O]7[Fe]79%10(Cl)[N](CC[O]37)(CC[O]9[Fe]379([O]%11CC[N]%12(CC[O]4[Fe]2%11%12(Cl)[O]3CC[N]7(CC[O]%109)Cc2ccccc2)Cc2ccccc2)Cl)Cc2ccccc2)(CC[O]18)Cc1ccccc1)(CC[O]56)Cc1ccccc1)Cc1ccccc1.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.O.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.O
• 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: 16.833 ± 0.003 Å
• b: 16.866 ± 0.003 Å
• c: 16.068 ± 0.003 Å
• α: 90°
• β: 106.81 ± 0.03°
• γ: 90°
• Cell volume: 4366.9 ± 1.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0906
• Residual factor for significantly intense reflections: 0.0712
• Weighted residual factors for significantly intense reflections: 0.2207
• Weighted residual factors for all reflections included in the refinement: 0.2344
• Goodness-of-fit parameter for all reflections included in the refinement: 1.707
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No