Information card for entry 7032142

Structure parameters

• Chemical name: [{(t-BuC6H4)3CCONH}2C6H2S]2S-3.1(MeOH)-H2O
• Formula: C73.1 H96.4 N2 O6.1 S3
• Calculated formula: C73.1 H91.3 N2 O6.1 S3
• Title of publication: Behavior of anionic molybdenum(iv, vi) and tungsten(iv, vi) complexes containing bulky hydrophobic dithiolate ligands and intramolecular NHS hydrogen bonds in nonpolar solvents.
• Authors of publication: Hasenaka, Yuki; Okamura, Taka-Aki; Tatsumi, Miki; Inazumi, Naoya; Onitsuka, Kiyotaka
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 41
• Pages of publication: 15491 - 15502
• a: 25.228 ± 0.009 Å
• b: 20.296 ± 0.006 Å
• c: 14.423 ± 0.005 Å
• α: 90°
• β: 103.207 ± 0.013°
• γ: 90°
• Cell volume: 7190 ± 4 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.2918
• Residual factor for significantly intense reflections: 0.1461
• Weighted residual factors for significantly intense reflections: 0.3355
• Weighted residual factors for all reflections included in the refinement: 0.4201
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No