Information card for entry 7028723

Structure parameters

• Common name: bis(2-dimethylamino-5-methylphenyl(tertbutyl)amido)-nitrido-molybdenum-azide
• Chemical name: bis(2-dimethylamino-5-methylphenyl(tertbutyl)amido)-nitrido-molybdenum-azide
• Formula: C26 H42 Mo N8
• Calculated formula: C26 H42 Mo N8
• SMILES: [Mo]1(#N)(N=N#N)(N(c2c(ccc(c2)C)N(C)C)C(C)(C)C)N(c2c(ccc(c2)C)[N]1(C)C)C(C)(C)C
• Title of publication: Experimental and computational studies on the formation of cyanate from early metal terminal nitrido ligands and carbon monoxide.
• Authors of publication: Cozzolino, Anthony F.; Silvia, Jared S.; Lopez, Nazario; Cummins, Christopher C.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 12
• Pages of publication: 4639 - 4652
• a: 9.318 ± 0.0006 Å
• b: 18.593 ± 0.0012 Å
• c: 16.0487 ± 0.0011 Å
• α: 90°
• β: 101.961 ± 0.001°
• γ: 90°
• Cell volume: 2720.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0364
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0998
• Weighted residual factors for all reflections included in the refinement: 0.1135
• Goodness-of-fit parameter for all reflections included in the refinement: 0.918
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No