Information card for entry 4108072

Structure parameters

• Common name: Compound 2 in main text
• Formula: C84 H144 Mo2 N8 O2 Si4
• Calculated formula: C84 H144 Mo2 N8 O2 Si4
• SMILES: N(c1cc(cc(c1)C)C)(C(C)(C)C)[Mo](N(c1cc(cc(c1)C)C)C(C)(C)C)([N]#[N][Mo](N(c1cc(cc(c1)C)C)C(C)(C)C)(N(c1cc(cc(c1)C)C)C(C)(C)C)N(c1cc(cc(c1)C)C)C(C)(C)C)N(c1cc(cc(c1)C)C)C(C)(C)C.C[Si](C)(C)O[Si](C)(C)C.C[Si](C)(C)O[Si](C)(C)C
• Title of publication: Shining Light on Dinitrogen Cleavage: Structural Features, Redox Chemistry, and Photochemistry of the Key Intermediate Bridging Dinitrogen Complex
• Authors of publication: John J. Curley; Timothy R. Cook; Steven Y. Reece; Peter Müller; Christopher C. Cummins
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 9394 - 9405
• a: 19.2758 ± 0.0019 Å
• b: 11.4817 ± 0.0012 Å
• c: 21.05 ± 0.002 Å
• α: 90°
• β: 99.162 ± 0.002°
• γ: 90°
• Cell volume: 4599.3 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.0391
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0842
• Weighted residual factors for all reflections included in the refinement: 0.0888
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No