Information card for entry 7052887

Structure parameters

• Formula: C30 H56 Fe Mo6 N2 O19
• Calculated formula: C30 H56 Fe Mo6 N2 O19
• SMILES: [Mo]1234([O]5678[Mo]9%10(O1)(=O)O[Mo]1%115(=O)O[Mo]6(O2)(O[Mo]7(O3)(O9)(O1)=O)(=O)O[Mo]8(O4)(O%10)(O%11)=O)=O.[Fe]12345678([cH]9[cH]4[cH]3[cH]2[cH]19)[cH]1[c]8([cH]7[cH]6[cH]51)C[N+](C)(C)C.[N+](CCCC)(CCCC)(CCCC)CCCC
• 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: 13.912 ± 0.004 Å
• b: 31.687 ± 0.009 Å
• c: 15.107 ± 0.004 Å
• α: 90°
• β: 94.072 ± 0.004°
• γ: 90°
• Cell volume: 6643 ± 3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.13
• Residual factor for significantly intense reflections: 0.0808
• Weighted residual factors for significantly intense reflections: 0.2007
• Weighted residual factors for all reflections included in the refinement: 0.2358
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No