Information card for entry 4311268

Structure parameters

• Formula: C62 H128 Cl12 Fe6 N6 O12
• Calculated formula: C62 H128 Cl12 Fe6 N6 O12
• SMILES: C(Cl)(Cl)Cl.[N]12(CC[O]3[Fe]451(Cl)[O]1CC[N]6(CC[O]7[Fe]316(Cl)[O]1CC[N]3(CCCCCC)CC[O]6[Fe]89%10([N](CC[O]8[Fe]7136Cl)(CC[O]9[Fe]136([N](CC[O]1[Fe]17([N](CC[O]51)(CC[O]67)CCCCCC)(Cl)[O]4CC2)(CC[O]%103)CCCCCC)Cl)CCCCCC)Cl)CCCCCC)CCCCCC.C(Cl)(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: 11.306 ± 0.002 Å
• b: 13.128 ± 0.001 Å
• c: 15.502 ± 0.001 Å
• α: 110.07 ± 0.01°
• β: 97.16 ± 0.01°
• γ: 91.21 ± 0.01°
• Cell volume: 2139.3 ± 0.5 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0535
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0943
• Weighted residual factors for all reflections included in the refinement: 0.1024
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No