Information card for entry 4102991

Structure parameters

• Formula: C18.67 H29.33 N5.33 Ni1.33 O4
• Calculated formula: C18.6667 H29.3333 N5.33333 Ni1.33333 O4
• Title of publication: Facile C-H Bond Cleavage via a Proton-Coupled Electron Transfer Involving a C-H...CuII Interaction
• Authors of publication: Xavi Ribas; Carlos Calle; Albert Poater; Alicia Casitas; Laura Gómez; Raül Xifra; Teodor Parella; Jordi Benet-Buchholz; Arthur Schweiger; George Mitrikas; Miquel Solà; Antoni Llobet; T. Daniel P. Stack
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 12299 - 12306
• a: 8.2012 ± 0.0002 Å
• b: 10.4016 ± 0.0002 Å
• c: 17.8398 ± 0.0004 Å
• α: 90°
• β: 95.877 ± 0.001°
• γ: 90°
• Cell volume: 1513.84 ± 0.06 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.036
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0887
• Weighted residual factors for all reflections included in the refinement: 0.0909
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No