Information card for entry 4317847

Structure parameters

• Formula: C42 H51 Ag2 As4 Mo12 N13 O48
• Calculated formula: C42 H51 Ag2 As4 Mo12 N13 O48
• SMILES: [Ag]([NH2]c1ccc([As]23=[O]4[Mo]56(O[Mo]78(=O)([O]3[Mo]39(=O)(O[Mo]%10%11(=O)([O]2[Mo]2%12(O[Mo]%134(=O)(=O)[O]6[Mo]46(O[Mo]%14%15(=O)(=O)[O]%16[As](c%17ccc(N)cc%17)(=[O]2[Mo]2(=O)(O[Mo]%17%16(=O)(=O)[O]%16[As](c%18ccc([NH3+])cc%18)(=[O]%102)[O]3[Mo]2([O][Ag]([N]#CC)([N]#CC)[N]#CC)(O[Mo]%16(=O)(=O)([O]%14[As](c3ccc([NH3+])cc3)(=[O]54)[O]72)[O]%15%17)(=O)[O]89)(=O)[O]%11%12)[O]%136)(=O)=O)(=O)=O)=O)=O)=O)(=O)=O)cc1)([N]#CC)[N]#CC.CC#N.CC#N.CC#N.CC#N.O.O
• Title of publication: Design and Analysis of Chain and Network Structures from Organic Derivatives of Polyoxometalate Clusters
• Authors of publication: Bret J. S. Johnson; Rick C. Schroden; Changcheng Zhu; Victor G. Young; Andreas Stein
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 2213 - 2218
• a: 14.9291 ± 0.0002 Å
• b: 23.1597 ± 0.0003 Å
• c: 23.7897 ± 0.0001 Å
• α: 90°
• β: 96.174 ± 0.001°
• γ: 90°
• Cell volume: 8177.66 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0569
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for all reflections: 0.0936
• Weighted residual factors for significantly intense reflections: 0.088
• Goodness-of-fit parameter for all reflections: 1.068
• Goodness-of-fit parameter for significantly intense reflections: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No