Information card for entry 7052889

Structure parameters

• Formula: C58 H52 Fe2 O19 P2 W6
• Calculated formula: C58 H52 Fe2 O19 P2 W6
• SMILES: [cH]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[c]2([cH]1[cH]6[cH]7[cH]82)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[O]12345[W]678(=O)O[W]9%104(O[W]41(O7)(O[W]13(O6)(O[W]2(=O)(O4)(O9)O[W]5(O8)(O%10)(=O)O1)=O)=O)=O.[cH]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[c]2([cH]1[cH]6[cH]7[cH]82)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Charge-transfer salts based on Lindqvist and Keggin polyoxoanion acceptors and ferrocenyl cationic donors
• Authors of publication: Xiong, Jun; Niu, Yujuan; Xu, Haisheng; Cao, Guolei; Liu, Bin; Hu, Huaiming; Xue, Ganglin
• Journal of publication: New Journal of Chemistry
• Year of publication: 2012
• Journal volume: 36
• Journal issue: 5
• Pages of publication: 1224
• a: 10.959 ± 0.002 Å
• b: 12.295 ± 0.004 Å
• c: 13.315 ± 0.003 Å
• α: 79.488 ± 0.004°
• β: 69.27 ± 0.002°
• γ: 63.598 ± 0.002°
• Cell volume: 1502.2 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0431
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0782
• Weighted residual factors for all reflections included in the refinement: 0.0846
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No