Information card for entry 1502376

Structure parameters

• Formula: C34 H32 Fe2 N6
• Calculated formula: C34 H32 Fe2 N6
• SMILES: [cH]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[c]1([cH]6[cH]7[cH]82)c1cn(c2cc(C(C)(C)C)cc(c2)n2cc([c]34[cH]5[cH]6[cH]7[cH]3[Fe]389%104567[cH]4[cH]3[cH]8[cH]9[cH]%104)nn2)nn1
• Title of publication: Ferrocene-appended aryl triazole for electrochemical recognition of phosphate ions.
• Authors of publication: Cao, Qian-Yong; Pradhan, Tuhin; Kim, Sungtae; Kim, Jong Seung
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 16
• Pages of publication: 4386 - 4389
• a: 7.4994 ± 0.0008 Å
• b: 10.5825 ± 0.0008 Å
• c: 18.5973 ± 0.0019 Å
• α: 74.566 ± 0.005°
• β: 88.478 ± 0.006°
• γ: 87.88 ± 0.003°
• Cell volume: 1421.5 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1315
• Residual factor for significantly intense reflections: 0.0582
• Weighted residual factors for significantly intense reflections: 0.125
• Weighted residual factors for all reflections included in the refinement: 0.155
• Goodness-of-fit parameter for all reflections included in the refinement: 0.967
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No