Information card for entry 4065730

Structure parameters

• Formula: C74 H84 Cl4 N12 Ni4 O31
• Calculated formula: C74 H78 Cl4 N12 Ni4 O31
• Title of publication: Bioinspired Catalytic Conjugate Additions of Thiophenols to α,β-Enones by a Disubstituted Benzoate-Bridged Nickel Mimic for the Active Site of Urease
• Authors of publication: Lee, Way-Zen; Tseng, Huan-Sheng; Wang, Tzu-Li; Tsai, Hui-Lien; Kuo, Ting-Shen
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 13
• Pages of publication: 2874
• a: 21.007 ± 0.0003 Å
• b: 34.181 ± 0.0006 Å
• c: 16.925 ± 0.0004 Å
• α: 90°
• β: 112.191 ± 0.001°
• γ: 90°
• Cell volume: 11252.7 ± 0.4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0905
• Residual factor for significantly intense reflections: 0.0722
• Weighted residual factors for significantly intense reflections: 0.2194
• Weighted residual factors for all reflections included in the refinement: 0.2358
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No