Information card for entry 4502239

Structure parameters

• Formula: C32 H32 Fe2 Mo6 N2 O19
• Calculated formula: C32 H32 Fe2 Mo6 N2 O19
• SMILES: [c]12([cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]6[cH]8[cH]7[cH]12)C[n+]1ccccc1.O1[Mo]234(=O)O[Mo]567([O]89%102[Mo]2%11(O5)(=O)O[Mo]1%10(O[Mo]8(O7)(O3)(O%11)=O)(=O)O[Mo]9(O6)(O2)(O4)=O)=O.[c]12([cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]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: 8.2227 ± 0.0014 Å
• b: 9.9797 ± 0.0017 Å
• c: 24.352 ± 0.004 Å
• α: 90°
• β: 93.029 ± 0.002°
• γ: 90°
• Cell volume: 1995.5 ± 0.6 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: 0.0321
• Residual factor for significantly intense reflections: 0.0261
• Weighted residual factors for significantly intense reflections: 0.0638
• Weighted residual factors for all reflections included in the refinement: 0.0651
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No