Information card for entry 1563390

Structure parameters

• Formula: C38 H50 Mo6 N8 O21 S2
• Calculated formula: C38 H50 Mo6 N8 O21 S2
• SMILES: c12[s+]c3c(ccc(N(C)C)c3)nc1ccc(c2)N(C)C.[O]12345[Mo]6789%10%11%12(O[Mo]%13%14%15%16%1718(O[Mo]18%185%12%17(O%10)(O[Mo]5%10%124%11%18(O7)([Mo]429%14(O%13)(=O)(O6)(O%10)[Mo]3%168%12(O5)(O1)(=O)(O%15)O4)=O)=O)=O)=O.O=CN(C)C.c1(cc2c(cc1)nc1c([s+]2)cc(N(C)C)cc1)N(C)C.N(C=O)(C)C
• Title of publication: Two inorganic‒organic hybrid materials based on polyoxometalate anions and methylene blue: Preparations, crystal structures and properties
• Authors of publication: Nie, Shanshan; Zhang, Yaobin; Liu, Bin; Li, Zuoxi; Hu, Huaiming; Xue, Ganglin; Fu, Feng; Wang, Jiwu
• Journal of publication: Journal of Solid State Chemistry
• Year of publication: 2010
• Journal volume: 183
• Journal issue: 12
• Pages of publication: 2957 - 2962
• a: 10.3869 ± 0.0008 Å
• b: 11.6818 ± 0.0009 Å
• c: 12.126 ± 0.001 Å
• α: 90.013 ± 0.001°
• β: 115.107 ± 0.001°
• γ: 100.474 ± 0.001°
• Cell volume: 1305.17 ± 0.18 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: 0.0378
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0829
• Weighted residual factors for all reflections included in the refinement: 0.0897
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No