Information card for entry 7107327

Structure parameters

• Formula: C32 H59 I Mo N Na O7 P2
• Calculated formula: C32 H59 I Mo N Na O7 P2
• SMILES: c12c3cccc1O[P](C(C)(C)C)(C(C)(C)C)[Mo]2(I)(#[N][Na]1245[O]6CC[O]1CC[O]5CC[O]4CC[O]2CC6)[P](O3)(C(C)(C)C)C(C)(C)C
• Title of publication: Cleavage of dinitrogen to yield a (t-BuPOCOP)molybdenum(IV) nitride
• Authors of publication: Travis Hebden; Richard Schrock; Michael Takase; Peter Mueller
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 1851
• a: 11.1382 ± 0.0009 Å
• b: 18.3038 ± 0.0015 Å
• c: 19.6708 ± 0.0016 Å
• α: 90°
• β: 90.287 ± 0.002°
• γ: 90°
• Cell volume: 4010.3 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0612
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0789
• Weighted residual factors for all reflections included in the refinement: 0.0889
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No