Information card for entry 4120268

Structure parameters

• Chemical name: [(mu-OAc)(Br)Co(Medoen)Mg(Me3TACN)]BPh4
• Formula: C45 H60 B Br Co Mg N7 O4
• Calculated formula: C45 H60 B Br Co Mg N7 O4
• SMILES: Br[Co]1234[N]5O[Mg]67(O[N]2=C(C(=[N]3CC[N]1=C(C=5C)C)C)C)([O]=C(O4)C)[N]1(CC[N]6(CC[N]7(CC1)C)C)C.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Selective Nitrite Reduction at Heterobimetallic CoMg Complexes
• Authors of publication: Christopher Uyeda; Jonas C. Peters
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 12023 - 12031
• a: 10.6455 ± 0.0005 Å
• b: 15.534 ± 0.0007 Å
• c: 27.0655 ± 0.0012 Å
• α: 90°
• β: 91.767 ± 0.003°
• γ: 90°
• Cell volume: 4473.6 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• 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: 0.0545
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0787
• Weighted residual factors for all reflections included in the refinement: 0.0857
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No