Information card for entry 4304536

Structure parameters

• Chemical name: (PPh4)2[Zn{1,2-S2-3,6-(t-BuCONH)2C6H2}2]-MeOH
• Formula: C81 H88 N4 O5 P2 S4 Zn
• Calculated formula: C81 H87 N4 O5 P2 S4 Zn
• Title of publication: Zinc, Cadmium, and Mercury 1,2-Benzenedithiolates with Intramolecular NH...S Hydrogen Bonds
• Authors of publication: Koji Baba; Taka-aki Okamura; Hitoshi Yamamoto; Tetsuo Yamamoto; Norikazu Ueyama
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 2837 - 2848
• a: 20.0998 ± 0.0006 Å
• b: 16.9986 ± 0.0005 Å
• c: 29.5969 ± 0.0005 Å
• α: 90°
• β: 131.872 ± 0.001°
• γ: 90°
• Cell volume: 7530 ± 0.4 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1534
• Residual factor for significantly intense reflections: 0.0773
• Weighted residual factors for significantly intense reflections: 0.1874
• Weighted residual factors for all reflections included in the refinement: 0.2029
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No