Information card for entry 4331591

Structure parameters

• Common name: [Et~4~N][Co(AqPepS)~2~]^.^0.5CH~3~CN^.^0.5H~2~O
• Formula: C41 H42.5 Co N5.5 O2.5 S2
• Calculated formula: C41 H42.5 Co N5.5 O2.5 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: 23.046 ± 0.004 Å
• b: 12.307 ± 0.002 Å
• c: 25.936 ± 0.004 Å
• α: 90°
• β: 90.967 ± 0.004°
• γ: 90°
• Cell volume: 7355 ± 2 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 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: 0.0634
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.0971
• Weighted residual factors for all reflections included in the refinement: 0.1126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No