Information card for entry 8000190

Structure parameters

• Formula: C15 H30 Co N3 O2 S2
• Calculated formula: C15 H30 Co N3 O2 S2
• SMILES: [Co]123SC(CC(=O)N2CC(=O)N3CC(S1)(C)C)(C)C.[N+](C)(C)(C)C
• Title of publication: Effect of an Asymmetrically Arranged Equatorial Chelate Ring in an Active Site of Nitrile Hydratase
• Authors of publication: Yano, Takuma; Wasada-Tsutsui, Yuko; Kajita, Yuji; Shibayama, Tomonori; Funahasi, Yasuhiro; Ozawa, Tomohiro; Masuda, Hideki
• Journal of publication: Chemistry Letters
• Year of publication: 2008
• Journal volume: 37
• Journal issue: 1
• Pages of publication: 66
• a: 10.9002 ± 0.0005 Å
• b: 11.9994 ± 0.0005 Å
• c: 16.2633 ± 0.0009 Å
• α: 90°
• β: 95.334 ± 0.001°
• γ: 90°
• Cell volume: 2117.96 ± 0.18 ų
• Cell temperature: 173.1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for all reflections included in the refinement: 0.1488
• Goodness-of-fit parameter for all reflections included in the refinement: 1.269
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No