Information card for entry 7028719

Structure parameters

• Common name: tris(3,5-dimethylphenyl(tertbutyl)amido)-(isocyanato)-molybdenum
• Chemical name: tris(3,5-dimethylphenyl(tertbutyl)amido)-(isocyanato)-molybdenum
• Formula: C37 H54 Mo N4 O
• Calculated formula: C37 H54 Mo N4 O
• SMILES: c1(cc(cc(c1)C)C)N(C(C)(C)C)[Mo](N(c1cc(cc(c1)C)C)C(C)(C)C)(N(c1cc(cc(c1)C)C)C(C)(C)C)N=C=O
• 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: 11.2735 ± 0.0017 Å
• b: 11.2686 ± 0.0017 Å
• c: 28.865 ± 0.004 Å
• α: 90°
• β: 95.38 ± 0.002°
• γ: 90°
• Cell volume: 3650.8 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Ambient diffracton pressure: 101.3 kPa
• 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: 0.1354
• Residual factor for significantly intense reflections: 0.092
• Weighted residual factors for significantly intense reflections: 0.1939
• Weighted residual factors for all reflections included in the refinement: 0.2147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.28
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No