Information card for entry 4311280

Structure parameters

• Formula: C44 H80 Cl12 Fe6 N6 O12
• Calculated formula: C44 H80 Cl12 Fe6 N6 O12
• 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: 13.074 ± 0.003 Å
• b: 11.66 ± 0.002 Å
• c: 22.592 ± 0.005 Å
• α: 90°
• β: 105.51 ± 0.03°
• γ: 90°
• Cell volume: 3318.6 ± 1.3 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0767
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for all reflections: 0.1193
• Weighted residual factors for significantly intense reflections: 0.0969
• Goodness-of-fit parameter for all reflections: 1.038
• Goodness-of-fit parameter for significantly intense reflections: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No