Information card for entry 1514921

Structure parameters

• Formula: C31 H33 F6 Fe N4 O P
• Calculated formula: C31 H33 F6 Fe N4 O P
• SMILES: [Fe]12345678([cH]9[cH]4[cH]3[cH]2[c]19C(=O)NCc1n(n[n+](c2ccc(C(C)(C)C)cc2)c1)Cc1ccccc1)[cH]1[cH]8[cH]7[cH]6[cH]51.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Ferrocene-based anion receptor bearing amide and triazolium donor groups.
• Authors of publication: Cao, Qian-Yong; Pradhan, Tuhin; Lee, Min Hee; No, Kwanghyun; Kim, Jong Seung
• Journal of publication: The Analyst
• Year of publication: 2012
• Journal volume: 137
• Journal issue: 19
• Pages of publication: 4454 - 4457
• a: 20.9857 ± 0.0011 Å
• b: 20.1226 ± 0.0011 Å
• c: 17.211 ± 0.0009 Å
• α: 90°
• β: 117.802 ± 0.002°
• γ: 90°
• Cell volume: 6429 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.2762
• Residual factor for significantly intense reflections: 0.0743
• Weighted residual factors for significantly intense reflections: 0.1429
• Weighted residual factors for all reflections included in the refinement: 0.1971
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No