Information card for entry 4502241

Structure parameters

• Formula: C64 H64 Fe4 N4 O32 W10
• Calculated formula: C64 H64 Fe4 N4 O32 W10
• SMILES: [cH]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[c]1([cH]6[cH]7[cH]82)C[n+]1ccccc1.[n+]1(C[c]23[cH]4[cH]5[cH]6[cH]2[Fe]27893456[cH]3[cH]2[cH]7[cH]8[cH]93)ccccc1.O=[W]1234O[W]567([O]893[W]3(O2)(=O)(O5)O[W]25%10(=O)O[W]%11%12(O6)(=O)O[W]6%13(=O)(O2)O[W]2%14([O]5%11%13[W](O6)(=O)(O2)(O[W]9(O4)(O7)(=O)O[W]8(O1)(O%14)(O3)=O)O%12)(O%10)=O)=O.[cH]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[c]1([cH]6[cH]7[cH]82)C[n+]1ccccc1.[n+]1(C[c]23[cH]4[cH]5[cH]6[cH]2[Fe]27893456[cH]3[cH]2[cH]7[cH]8[cH]93)ccccc1
• Title of publication: Charge-Transfer Salts via Cocrystallization of the Cationic Ferrocenyl Donor with Polyoxometalate Acceptors
• Authors of publication: Xu, Haisheng; Li, Zhanfeng; Liu, Bin; Xue, Ganglin; Hu, Huaiming; Fu, Feng; Wang, Jiwu
• Journal of publication: Crystal Growth & Design
• Year of publication: 2010
• Journal volume: 10
• Journal issue: 3
• Pages of publication: 1096
• a: 18.328 ± 0.002 Å
• b: 17.464 ± 0.0018 Å
• c: 23.66 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7573.1 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0531
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0718
• Weighted residual factors for all reflections included in the refinement: 0.0754
• Goodness-of-fit parameter for all reflections included in the refinement: 0.907
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No