Information card for entry 4311269

Structure parameters

• Formula: C72 H150 Cl6 Fe6 N6 O12
• Calculated formula: C72 H150 Cl6 Fe6 N6 O12
• SMILES: [N]12(CC[O]3[Fe]452(Cl)[O](CC1)[Fe]126([N](CC[O]1[Fe]178([N](CC[O]1[Fe]19%10([N](CC[O]81)(CC[O]9[Fe]189([N](CC[O]1[Fe]1%113([N](CC[O]51)(CC[O]9%11)CCCCCCCC)Cl)(CC[O]%108)CCCCCCCC)Cl)CCCCCCCC)Cl)(CC[O]67)CCCCCCCC)Cl)(CC[O]42)CCCCCCCC)Cl)CCCCCCCC
• 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: 12.056 ± 0.001 Å
• b: 13.106 ± 0.001 Å
• c: 15.006 ± 0.002 Å
• α: 76.53 ± 0.01°
• β: 78.46 ± 0.01°
• γ: 84.73 ± 0.01°
• Cell volume: 2256.7 ± 0.4 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: 0.1202
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.1225
• Weighted residual factors for all reflections included in the refinement: 0.1481
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No