Information card for entry 7221005

Structure parameters

• Formula: C84 H152 Mn Mo6 N9 O30
• Calculated formula: C78 H136 Mn Mo6 N7 O28
• SMILES: [Mn]12345[O]67[Mo]89([O]%101[Mo]1([O]%112[Mo]2(=O)([O]%123[Mo]3(O2)([O]5([Mo]2([O]4([Mo]6(=O)(O9)(=O)O2)CC(NC(=O)COc2c4ncccc4ccc2)(C%10)C%12)(=O)(O3)=O)CC(NC(=O)COc2c3ncccc3ccc2)(C%11)C7)(=O)=O)(O1)=O)(O8)(=O)=O)(=O)=O.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: Synthesis, Structure, Self-assembly and Genotoxicity Evaluation of a Series of Mn-Anderson Cluster based Polyoxometalate-organic Hybrids
• Authors of publication: Pradeep, Chullikkattil P.; Satyanarayana, V. S. V.; Reddy, P. Guru Prasad
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 19.1909 ± 0.0003 Å
• b: 19.5198 ± 0.0003 Å
• c: 27.7496 ± 0.0004 Å
• α: 90°
• β: 97.562 ± 0.002°
• γ: 90°
• Cell volume: 10304.7 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0365
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0739
• Weighted residual factors for all reflections included in the refinement: 0.0767
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No