Information card for entry 7227830

Structure parameters

• Formula: C4 H44 Mo7 N O37.5
• Calculated formula: C4 H39 Mo7 N O37.5
• SMILES: O.O.O.O.O.O.C[N+](C)(C)C.[O]123[Mo]45([O]6[Mo]7891O[Mo]1%10(=O)(O[Mo]6(=O)(=O)(O4)[O]9%10[Mo]4([O]7[Mo]2(O[Mo]3(O8)(=O)(O5)=O)(O4)(=O)=O)(=O)(O1)=O)=O)(=O)=O.[OH3+].O.O.[OH3+].[OH3+].O.[OH3+].[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: 28.887 ± 0.002 Å
• b: 12.1278 ± 0.0009 Å
• c: 21.5485 ± 0.0016 Å
• α: 90°
• β: 108.698 ± 0.003°
• γ: 90°
• Cell volume: 7150.8 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.041
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0856
• Weighted residual factors for all reflections included in the refinement: 0.0936
• Goodness-of-fit parameter for all reflections included in the refinement: 0.959
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No