Information card for entry 7055685

Structure parameters

• Formula: C26 H44 Mo3 N O9 P3 S10
• Calculated formula: C26 H44 Mo3 N O9 P3 S10
• SMILES: [Mo]1234([S]5[Mo]6(S1)(S[Mo]15(S2)([S]=P(S1)(OCC)OCC)[n]1ccccc1)([S]=P(S6)(OCC)OCC)[O]=C(O4)[C@@H](O)Cc1ccccc1)[S]=P(S3)(OCC)OCC
• Title of publication: Synthesis, structure and NMR studies of trinuclear Mo3S4clusters coordinated with dithiophosphate and chiral carboxylate ligands
• Authors of publication: Gushchin, Artem L.; Hernandez-Molina, Rita; Anyushin, Alexander V.; Gallyamov, Marsel R.; Gonzalez-Platas, Javier; Moroz, Nikolay K.; Sokolov, Maxim N.
• Journal of publication: New J. Chem.
• Year of publication: 2016
• Journal volume: 40
• Journal issue: 9
• Pages of publication: 7612
• a: 12.615 ± 0.00014 Å
• b: 15.8462 ± 0.0002 Å
• c: 22.5039 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4498.53 ± 0.1 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0298
• Residual factor for significantly intense reflections: 0.0273
• Weighted residual factors for significantly intense reflections: 0.0651
• Weighted residual factors for all reflections included in the refinement: 0.0667
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No