Information card for entry 4340384

Structure parameters

• Common name: [NEt4][Co(PiPepS)2].CH3CN
• Formula: C36 H43 Co N6 O2 S2
• Calculated formula: C36 H43 Co N6 O2 S2
• Title of publication: Modeling the active site of nitrile hydratase: synthetic strategies to ensure simultaneous coordination of carboxamido-N and thiolato-S to Fe(III) centers.
• Authors of publication: Harrop, Todd C.; Olmstead, Marilyn M.; Mascharak, Pradip K.
• Journal of publication: Inorganic chemistry
• Year of publication: 2005
• Journal volume: 44
• Journal issue: 25
• Pages of publication: 9527 - 9533
• a: 10.2093 ± 0.0005 Å
• b: 13.1439 ± 0.0006 Å
• c: 13.3073 ± 0.0006 Å
• α: 108.656 ± 0.002°
• β: 94.889 ± 0.002°
• γ: 94.952 ± 0.002°
• Cell volume: 1673.48 ± 0.14 ų
• Cell temperature: 91 ± 2 K
• Ambient diffraction temperature: 91 ± 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: 0.0747
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.0923
• Weighted residual factors for all reflections included in the refinement: 0.1048
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No