Information card for entry 7227828

Structure parameters

• Formula: C12 H54 Mo7 N8 O30
• Calculated formula: C12 H54 Mo7 N8 O30
• SMILES: C(C[NH3+])N(CC[NH3+])CC[NH3+].C(C[NH3+])N(CC[NH3+])CC[NH3+].[O]12[Mo]3456[O]7[Mo]89%10([O]%113[Mo]2(O[Mo]%10%11(O4)(O8)(=O)=O)(=O)(=O)O[Mo]21([O]15[Mo]37(=O)(O[Mo]13(O6)(O2)(=O)=O)(=O)O9)(=O)=O)(=O)=O.O.O.O.O.O.O
• 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: 8.8713 ± 0.0012 Å
• b: 10.8897 ± 0.0015 Å
• c: 21.328 ± 0.003 Å
• α: 98.581 ± 0.005°
• β: 95.318 ± 0.005°
• γ: 99.992 ± 0.005°
• Cell volume: 1991.5 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0204
• Residual factor for significantly intense reflections: 0.0192
• Weighted residual factors for significantly intense reflections: 0.0475
• Weighted residual factors for all reflections included in the refinement: 0.0482
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No