Information card for entry 7027203

Structure parameters

• Common name: [TTF(CH~2~OH)~4~]^2^Mo~6~O~19~
• Chemical name: Bis[tetrakis-3,4,3',4'-(hydroxymethyl)tetrathiafulvalenium] nonadecaoxohexamolybdate(VI)
• Formula: C20 H24 Mo6 O27 S8
• Calculated formula: C20 H24 Mo6 O27 S8
• SMILES: O=[Mo]1234O[Mo]567(=O)O[Mo]89%10(=O)O[Mo]%11(O1)(=O)([O]258[Mo](=O)(O[Mo](=O)(O9)(O3)O%11)(O4)(O%10)O6)O7.C1(=C(CO)SC(S1)=C1SC(=C(CO)S1)CO)CO.S1C(SC(=C1CO)CO)=C1SC(=C(CO)S1)CO
• Title of publication: Relative basicities of the oxygen atoms of the Linquist polyoxometalate [Mo6O19]2− and their recognition by hydroxyl groups in radical cation salts based on functionalized tetrathiafulvalene π donors
• Authors of publication: Dolbecq, Anne; Guirauden, Aude; Fourmigué, Marc; Boubekeur, Kamal; Batail, Patrick; Rohmer, Marie-Madeleine; Bénard, Marc; Coulon, Claude; Sallé, Marc; Blanchard, Philippe
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 1999
• Journal issue: 8
• Pages of publication: 1241
• a: 8.668 ± 0.002 Å
• b: 10.862 ± 0.002 Å
• c: 11.478 ± 0.002 Å
• α: 69.58 ± 0.03°
• β: 83.28 ± 0.03°
• γ: 77 ± 0.03°
• Cell volume: 985.9 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0445
• Residual factor for significantly intense reflections: 0.0247
• Weighted residual factors for all reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.0403
• Goodness-of-fit parameter for all reflections: 0.89
• Goodness-of-fit parameter for significantly intense reflections: 0.962
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No