Information card for entry 4504631

Structure parameters

• Formula: C46 H86 Mo6 N4 O19
• Calculated formula: C46 H86 Mo6 N4 O19
• SMILES: [Mo]1234(O[Mo]567([O]89%101[Mo]1(O[Mo]%11%10(=O)(O3)O[Mo]9(=O)(O4)(O[Mo]8(=O)(O1)(O%11)O5)O7)(=O)(O2)O6)=Nc1c(OC)cccc1)=Nc1c(OC)cccc1.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: Synthesis, Crystal Structure, and Optical Properties of a Polyoxometalate-Based Inorganic−Organic Hybrid Solid, (n-Bu4N)2[Mo6O17(≡NAr)2] (Ar =o-CH3OC6H4)
• Authors of publication: Xia, Yun; Wu, Pingfan; Wei, Yongge; Wang, Yuan; Guo, Hongyou
• Journal of publication: Crystal Growth & Design
• Year of publication: 2006
• Journal volume: 6
• Journal issue: 1
• Pages of publication: 253
• a: 11.855 ± 0.002 Å
• b: 12.3 ± 0.003 Å
• c: 21.329 ± 0.004 Å
• α: 79.08 ± 0.03°
• β: 80.31 ± 0.03°
• γ: 86.55 ± 0.03°
• Cell volume: 3008.9 ± 1.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0505
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0853
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No