Information card for entry 4311277

Structure parameters

• Formula: C96 H150 Cl6 Fe6 N6 O30
• Calculated formula: C96 H150 Cl6 Fe6 N6 O30
• SMILES: C1C[O]2[Fe]345(Cl)[N]6(CC[O]3[Fe]378(Cl)[N](CC[O]7[Fe]79%10(Cl)[N](CC[O]7[Fe]7%11%12(Cl)[N](CC[O]7[Fe]7%13%14([N](CC[O]%13[Fe]%132(Cl)([N]1(CCOCCOCCOc1ccccc1)CC[O]7%13)[O]4CC6)(CC[O]%12%14)CCOCCOCCOc1ccccc1)Cl)(CC[O]%10%11)CCOCCOCCOc1ccccc1)(CCOCCOCCOc1ccccc1)CC[O]39)(CC[O]58)CCOCCOCCOc1ccccc1)CCOCCOCCOc1ccccc1
• 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: 11.9911 ± 0.0002 Å
• b: 15.0678 ± 0.0004 Å
• c: 15.7072 ± 0.0004 Å
• α: 87.4551 ± 0.0001°
• β: 80.3979 ± 0.0014°
• γ: 75.6373 ± 0.0013°
• Cell volume: 2710.74 ± 0.11 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: 0.0537
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0765
• Weighted residual factors for all reflections included in the refinement: 0.0837
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No