Information card for entry 4340385

Structure parameters

• Common name: [Et4N][Fe(AqpepS)2]
• Formula: C40 H40 Fe N5 O2 S2
• Calculated formula: C40 H40 Fe N5 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: 21.9615 ± 0.0014 Å
• b: 10.4517 ± 0.0007 Å
• c: 15.9058 ± 0.0011 Å
• α: 90°
• β: 108.985 ± 0.002°
• γ: 90°
• Cell volume: 3452.3 ± 0.4 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: 0.0367
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0858
• Weighted residual factors for all reflections included in the refinement: 0.09
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No