Information card for entry 4511742

Structure parameters

• Formula: C14 H16 Mo6 N4 O19
• Calculated formula: C14 H14 Mo6 N4 O19
• SMILES: c1n(ccn1)c1cc(c(cc1C)n1ccnc1)C.O1[Mo]234(=O)O[Mo]567([O]89%104[Mo]4(O3)(O7)(=O)O[Mo]38(=O)(O[Mo]9(O2)(O4)(=O)O[Mo]1%10(O3)(O5)=O)O6)=O
• Title of publication: Assembly of Six Polyoxometalate-Based Hybrid Compounds from a Simple Supramolecule to a Complicated Pseudorotaxane Framework via Tuning the pH of the Reaction Systems
• Authors of publication: Li, Shaobin; Ma, Huiyuan; Pang, Haijun; Zhang, Li
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 9
• Pages of publication: 4450
• a: 7.741 ± 0.005 Å
• b: 9.604 ± 0.005 Å
• c: 10.2 ± 0.005 Å
• α: 113.291 ± 0.005°
• β: 107.492 ± 0.005°
• γ: 92.45 ± 0.005°
• Cell volume: 652.9 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0293
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0885
• Weighted residual factors for all reflections included in the refinement: 0.0892
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No