Information card for entry 4114145

Structure parameters

• Formula: C86 H170 B2 Co2 N2 Na O8 P6
• Calculated formula: C86 H170 B2 Co2 N2 Na O8 P6
• SMILES: [B]12(c3ccccc3)C[P](C(C)C)([Co]([N]#[N][Co]34[P](C(C)C)(C(C)C)C[B](C[P]3(C(C)C)C(C)C)(C[P]4(C(C)C)C(C)C)c3ccccc3)([P](C1)(C(C)C)C(C)C)[P](C2)(C(C)C)C(C)C)C(C)C.[Na]([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1.C1CCCO1.C1CCCO1
• Title of publication: Dinitrogen Chemistry from Trigonally Coordinated Iron and Cobalt Platforms
• Authors of publication: Theodore A. Betley; Jonas C. Peters
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 10782 - 10783
• a: 11.6846 ± 0.001 Å
• b: 14.7047 ± 0.0013 Å
• c: 15.07 ± 0.0013 Å
• α: 80.204 ± 0.002°
• β: 85.159 ± 0.002°
• γ: 70.543 ± 0.002°
• Cell volume: 2404.8 ± 0.4 ų
• Cell temperature: 96 ± 2 K
• Ambient diffraction temperature: 96 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1073
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.1162
• Weighted residual factors for all reflections included in the refinement: 0.1235
• Goodness-of-fit parameter for all reflections included in the refinement: 1.779
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No