Information card for entry 1514920

Structure parameters

• Formula: C31 H33 Br Fe N4 O
• Calculated formula: C31 H33 Br Fe N4 O
• SMILES: [Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]8[c]7([cH]6[cH]51)C(=O)NCc1n(n[n+](c2ccc(C(C)(C)C)cc2)c1)Cc1ccccc1.[Br-]
• 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: 20.3791 ± 0.0017 Å
• b: 19.3945 ± 0.0015 Å
• c: 16.8449 ± 0.0014 Å
• α: 90°
• β: 121.23 ± 0.004°
• γ: 90°
• Cell volume: 5693.1 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0791
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.079
• Weighted residual factors for all reflections included in the refinement: 0.0908
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No