Information card for entry 8101891

Structure parameters

• Formula: C41 H86 Mo2 N2 O9 S4
• Calculated formula: C41 H86 Mo2 N2 O9 S4
• SMILES: [Mo]1234([Mo]56(S1)(=O)([O]2C(=O)[C@@H]([S]35)C)OC(=O)[C@H](S6)C)(=O)OC(=O)[C@@H](S4)C.[N+](CCCC)(CCCC)(CCCC)CCCC.C([N+](CCCC)(CCCC)CCCC)CCC.O.[Mo]1234([Mo]56(S1)(=O)([O]2C(=O)[C@H]([S]35)C)OC(=O)[C@@H](S6)C)(=O)OC(=O)[C@H](S4)C.[N+](CCCC)(CCCC)(CCCC)CCCC.C([N+](CCCC)(CCCC)CCCC)CCC.O
• Title of publication: Crystal structure of bis(tetra-n-butylammonium) tris(2-sulfidopropionato) sulfidodioxodimolybdate(V) monohydrate, [(NC~4~H~9~)~4~]~2~Mo~2~O~2~S (C~2~H~4~SCOO)~3~ · H~2~O
• Authors of publication: Liu-González, M.; Sanz-Ruíz, F.; Palanca, P.; Sanz, V.; Pérez-Priede, M.; García-Granda, S.; García-Rodríguez, E.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2005
• Journal volume: 220
• Journal issue: 4
• Pages of publication: 637 - 640
• a: 10.498 ± 0.009 Å
• b: 14.555 ± 0.003 Å
• c: 18.546 ± 0.008 Å
• α: 96.61 ± 0.04°
• β: 101.64 ± 0.06°
• γ: 97.86 ± 0.06°
• Cell volume: 2720 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1832
• Residual factor for significantly intense reflections: 0.0773
• Weighted residual factors for significantly intense reflections: 0.167
• Weighted residual factors for all reflections included in the refinement: 0.2142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No