Information card for entry 8101892

Structure parameters

• Formula: C38 H80 Mo2 N2 O6 S4
• Calculated formula: C38 H80 Mo2 N2 O6 S4
• SMILES: S1[Mo]23(S[Mo]413(=O)OC(=O)[C@@H](S4)C)(=O)OC(=O)[C@@H](S2)C.[N+](CCCC)(CCCC)(CCCC)CCCC.C(C[N+](CCCC)(CCCC)CCCC)CC.S1[Mo]23(S[Mo]413(=O)OC(=O)[C@H](S4)C)(=O)OC(=O)[C@H](S2)C.[N+](CCCC)(CCCC)(CCCC)CCCC.C(C[N+](CCCC)(CCCC)CCCC)CC
• Title of publication: Crystal structure of bis(tetra-n-butylammonium) bis(2-sulfidopropionato) disulfidodioxodimolybdate(V), [(NC~4~H~9~)~4~]~2~Mo~2~O~2~S~2~(C~2~H~4~SCOO) ~2~
• 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: 641 - 644
• a: 11.366 ± 0.009 Å
• b: 11.429 ± 0.008 Å
• c: 20.45 ± 0.012 Å
• α: 96.42 ± 0.04°
• β: 99.88 ± 0.05°
• γ: 101.56 ± 0.1°
• Cell volume: 2534 ± 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: 0.2327
• Residual factor for significantly intense reflections: 0.0941
• Weighted residual factors for significantly intense reflections: 0.2278
• Weighted residual factors for all reflections included in the refinement: 0.3097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No