Information card for entry 4311285

Structure parameters

• Formula: C84 H174 Cl6 Fe6 N6 O12
• Calculated formula: C84 H174 Cl6 Fe6 N6 O12
• SMILES: [N]12(CC[O]3[Fe]452([O]2CC[N]6(CC[O]7[Fe]89%10([N](CC[O]9[Fe]9%11%12([N](CC[O]9[Fe]9%13%14([N](CC[O]%14[Fe]%14%15([N](CC[O]5%14)(CC[O]%13%15)CCCCCCCCCC)([O]4CC1)Cl)(CC[O]%119)CCCCCCCCCC)Cl)(CC[O]8%12)CCCCCCCCCC)Cl)(CC[O]%10[Fe]3267Cl)CCCCCCCCCC)Cl)CCCCCCCCCC)Cl)CCCCCCCCCC
• 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: 13.005 ± 0.0002 Å
• b: 13.8403 ± 0.0002 Å
• c: 16.4992 ± 0.0002 Å
• α: 65.769 ± 0.001°
• β: 69.838 ± 0.001°
• γ: 80.802 ± 0.001°
• Cell volume: 2541.57 ± 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: 0.0539
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0979
• Weighted residual factors for all reflections included in the refinement: 0.113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No