Information card for entry 7227826

Structure parameters

• Formula: C8 H42 Mo7 N3 O33.5
• Calculated formula: C8 H18 Mo7 N3 O33.5
• SMILES: C[N+](C)(C)C.CC#N.CC#N.O.O.O.O.O.O.O.O.O.O.O=[Mo]12345(=O)O[Mo]6781(=O)(=O)[O]1[Mo]9%10%11(O3)[O]47[Mo]342([Mo]27(=O)([Mo]%12%13([Mo]61(=O)(=O)(O%12)(O8)[O]%117%13)(=O)(=O)(O2)O%10)(=O)(O3)[O]94)(=O)(O5)=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: 11.3855 ± 0.0009 Å
• b: 11.3943 ± 0.0009 Å
• c: 16.1815 ± 0.0012 Å
• α: 77.32 ± 0.003°
• β: 73.592 ± 0.003°
• γ: 64.011 ± 0.003°
• Cell volume: 1798.9 ± 0.2 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: 0.0873
• Residual factor for significantly intense reflections: 0.0793
• Weighted residual factors for significantly intense reflections: 0.2066
• Weighted residual factors for all reflections included in the refinement: 0.2117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.176
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No