Information card for entry 7227829

Structure parameters

• Formula: C18 H53 Mo7 N6 O35.5
• Calculated formula: C18 H26 Mo7 N6 O35.5
• SMILES: c1(ccccn1)C[NH3+].c1(c[c]ccn1)C[NH3+].c1(ccccn1)C[NH3+].O.O.O.O.O.O.O.O.O.O.O.O.O=[Mo]12345(=O)[O]67[Mo]89%10(O1)[O]1[Mo]%11(O[Mo]571(O3)(=O)=O)(=O)(=O)[O]18[Mo]35(=O)(O[Mo]15(O%11)(=O)(=O)O9)(=O)O[Mo]46(=O)(O2)([O]%103)[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: 27.592 ± 0.0009 Å
• b: 20.794 ± 0.0006 Å
• c: 16.12 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9248.8 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.051
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1053
• Weighted residual factors for all reflections included in the refinement: 0.11
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No