Information card for entry 7227827

Structure parameters

• Formula: C16 H46 Mo8 N2 O28
• Calculated formula: C16 H46 Mo8 N2 O28
• SMILES: C(C)[N+](CC)(CC)CC.[O]12[Mo]345(O[Mo]67(O[Mo]89([O]4[Mo]4%10(O[Mo]%11%12(O[Mo]%131([O]34%11[Mo]1([O]8%10)([O]579[Mo]2(O6)([O]%131)(=O)=O)(O%12)=O)(=O)=O)(=O)=O)(=O)=O)(=O)=O)(=O)=O)=O.[OH3+].C(C)[N+](CC)(CC)CC.[OH3+]
• Title of publication: Structure directing role of amines and water molecules in the self-assembly of polyoxomolybdates
• Authors of publication: Jassal, Amanpreet Kaur; Rana, Love Karan; Hundal, Geeta
• Journal of publication: CrystEngComm
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 15
• Pages of publication: 2021
• a: 29.144 ± 0.0011 Å
• b: 29.144 ± 0.0012 Å
• c: 12.032 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 8850.5 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0324
• Residual factor for significantly intense reflections: 0.0246
• Weighted residual factors for significantly intense reflections: 0.0544
• Weighted residual factors for all reflections included in the refinement: 0.0578
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No