Information card for entry 7102751

Structure parameters

• Common name: (cis-(o-DMTTF)2(PhPO)2)2(Mo6O19), 2H2O
• Formula: C56 H48 Mo6 O25 P4 S16
• Calculated formula: C56 H44 Mo6 O25 P4 S16
• SMILES: C12=C(P(=O)(C3=C(P1(=O)c1ccccc1)SC(=C1SC(=C(S1)C)C)S3)c1ccccc1)SC(=C1SC(=C(C)S1)C)S2.[O]12345[Mo]678(O[Mo]9%102(O[Mo]21(=O)(O7)O[Mo]13(O[Mo]4(O8)(O[Mo]5(O6)(=O)(O9)O1)(O2)=O)(O%10)=O)=O)=O.O.C12=C(P(=O)(C3=C(P1(=O)c1ccccc1)SC(=C1SC(=C(S1)C)C)S3)c1ccccc1)SC(=C1SC(=C(C)S1)C)S2.O
• Title of publication: 1,4-Dihydro-1,4-diphosphinine fused with two tetrathiafulvalenes.
• Authors of publication: Avarvari, Narcis; Fourmigué, Marc
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2004
• Journal issue: 24
• Pages of publication: 2794 - 2795
• a: 20.573 ± 0.003 Å
• b: 14.086 ± 0.002 Å
• c: 14.0657 ± 0.0015 Å
• α: 90°
• β: 100.809 ± 0.014°
• γ: 90°
• Cell volume: 4003.8 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.1336
• Residual factor for significantly intense reflections: 0.0786
• Weighted residual factors for significantly intense reflections: 0.1898
• Weighted residual factors for all reflections included in the refinement: 0.2227
• Goodness-of-fit parameter for all reflections included in the refinement: 0.928
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No