Information card for entry 7709110

Structure parameters

• Formula: C54 H76 Mg2 N6 Si2
• Calculated formula: C54 H76 Mg2 N6 Si2
• SMILES: [Si](C1[Mg]2(N(C(=CC(=[N]2c2c(C)cc(C)cc2C)C)C)c2c(C)cc(C)cc2C)C2=[N]([Mg]3(N(C(=CC(=[N]3c3c(C)cc(C)cc3C)C)C)c3c(C)cc(C)cc3C)[N]=12)[Si](C)(C)C)(C)(C)C
• Title of publication: Reduction of tert-butylphosphaalkyne and trimethylsilylnitrile with magnesium(I) dimers
• Authors of publication: Wilson, Daniel; Jones, Dafydd; Smith, Cory; Mehta, Meera; Jones, Cameron; Goicoechea, Jose M.
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 12.195 ± 0.002 Å
• b: 22.685 ± 0.005 Å
• c: 20.46 ± 0.004 Å
• α: 90°
• β: 102.65 ± 0.03°
• γ: 90°
• Cell volume: 5523 ± 2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0409
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.103
• Weighted residual factors for all reflections included in the refinement: 0.1042
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No