Information card for entry 7011281

Structure parameters

• Chemical name: Tetramethylpyrazinium(2+) nonadecaoxohexamolybdate(VI). tetrametyhlpyrazine.ethanol (1/1/2)
• Formula: C20 H38 Mo6 N4 O21
• Calculated formula: C20 H38 Mo6 N4 O21
• SMILES: C(C)O.[nH+]1c(C)c([nH+]c(c1C)C)C.n1c(C)c(nc(c1C)C)C.O=[Mo]1234O[Mo]567(=O)O[Mo]89%10(=O)O[Mo]%11%12(=O)(O3)[O]45%10([Mo](=O)(O8)(O2)(O6)O%12)[Mo](=O)(O1)(O9)(O%11)O7.C(C)O
• Title of publication: A templated synthesis of tetranuclear polyoxoalkoxymolybdates(V). Bromo coordinated oxomolybdenum(V) clusters: known core structure with new ligands. Oxidation to the Lindquist anion
• Authors of publication: Barbara Modec; Jurij V. Brenčič; Jon Zubieta
• Journal of publication: J. Chem. Soc., Dalton Trans.
• Year of publication: 2002
• Journal issue: 7
• Pages of publication: 1500 - 1507
• a: 8.6639 ± 0.0001 Å
• b: 10.8201 ± 0.0001 Å
• c: 11.0574 ± 0.0001 Å
• α: 77.694 ± 0.0004°
• β: 67.036 ± 0.0004°
• γ: 67.144 ± 0.0004°
• Cell volume: 877.162 ± 0.016 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0263
• Residual factor for significantly intense reflections: 0.0218
• Weighted residual factors for significantly intense reflections: 0.0535
• Weighted residual factors for all reflections included in the refinement: 0.0556
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No