Information card for entry 7008230

Structure parameters

• Formula: C12.5 H47 Mo7 N8.5 Na2 O33
• Calculated formula: C12.5 H24 Mo7 N8.5 Na2 O33
• SMILES: N12CN3CN(CN(C3)C1)C2.O.[Na+].O.[Na+].O.O.O=[Mo]123([O]45[Mo]6(O[Mo]4(=O)(=O)O1)([O]1[Mo]45([O]57[Mo](=O)(=O)(O[Mo]15(=O)(=O)O6)O[Mo]7(=O)(=O)(O3)[O]24)(=O)=O)(=O)=O)=O.O.O.NC[N+]12CN3CN(CN(C3)C1)C2.O.O.O
• Title of publication: Reactions of a {Mo16}-type polyoxometalate cluster with electrophiles: a synthetic, theoretical and magnetic investigation.
• Authors of publication: Long, De-Liang; Kögerler, Paul; Farrugia, Louis J.; Cronin, Leroy
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2005
• Journal issue: 8
• Pages of publication: 1372 - 1380
• a: 14.5968 ± 0.0002 Å
• b: 18.6325 ± 0.0003 Å
• c: 15.3796 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4182.86 ± 0.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0548
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0973
• Weighted residual factors for all reflections included in the refinement: 0.1039
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No