Information card for entry 4502240

Structure parameters

• Formula: C32 H32 Fe2 N2 O19 W6
• Calculated formula: C32 H32 Fe2 N2 O19 W6
• SMILES: [cH]12[cH]3[Fe]4567892([cH]1[cH]9[cH]38)[c]1([cH]4[cH]5[cH]6[cH]71)C[n+]1ccccc1.O1[W]234(=O)O[W]567([O]89%102[W]2%11(O5)(O[W]9(O4)(O6)(=O)O[W]8(O3)(O2)(=O)O[W]1%10(O%11)(=O)O7)=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[n+]1ccccc1
• 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: 8.1887 ± 0.0012 Å
• b: 10.0651 ± 0.0014 Å
• c: 24.424 ± 0.003 Å
• α: 90°
• β: 92.623 ± 0.002°
• γ: 90°
• Cell volume: 2010.9 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0453
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.0926
• Weighted residual factors for all reflections included in the refinement: 0.0947
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No