Information card for entry 7040566

Structure parameters

• Chemical name: (NEt4)2[MoO{S2C6H2(NHCO-t-Bu)2}2]-5/2(CH3CN)
• Formula: C53 H91.5 Mo N8.5 O5 S4
• Calculated formula: C53 H91.5 Mo N8.5 O5 S4
• Title of publication: Comparative studies on the contribution of NHS hydrogen bonds in tungsten and molybdenum benzenedithiolate complexes.
• Authors of publication: Okamura, Taka-Aki; Omi, Yui; Hirano, Yasunori; Onitsuka, Kiyotaka
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 39
• Pages of publication: 15651 - 15659
• a: 36.769 ± 0.006 Å
• b: 16.624 ± 0.003 Å
• c: 26.525 ± 0.004 Å
• α: 90°
• β: 127.696 ± 0.005°
• γ: 90°
• Cell volume: 12829 ± 4 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.087
• Residual factor for significantly intense reflections: 0.0599
• Weighted residual factors for significantly intense reflections: 0.1567
• Weighted residual factors for all reflections included in the refinement: 0.1743
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No