Information card for entry 1555335

Structure parameters

• Formula: C51 H46 F12 N6 Ni O16 S4
• Calculated formula: C51 H46 F11.735 N6 Ni O15.735 S4
• Title of publication: Catalytic Asymmetric Nazarov Cyclization of Heteroaryl Vinyl Ketones through a Crystallographically Defined Chiral Dinuclear Nickel Complex.
• Authors of publication: Takeda, Takuya; Harada, Shinji; Nishida, Atsushi
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 21
• Pages of publication: 5184 - 5187
• a: 13.6455 ± 0.0003 Å
• b: 18.1359 ± 0.0005 Å
• c: 24.9551 ± 0.0006 Å
• α: 90°
• β: 104.465 ± 0.0011°
• γ: 90°
• Cell volume: 5979.9 ± 0.3 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.3164
• Residual factor for significantly intense reflections: 0.1394
• Weighted residual factors for significantly intense reflections: 0.328
• Weighted residual factors for all reflections included in the refinement: 0.454
• Goodness-of-fit parameter for all reflections included in the refinement: 0.961
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No