Information card for entry 4125307

Structure parameters

• Chemical name: Mo-complex
• Formula: C21 H30 Cl Mo N3
• Calculated formula: C21 H30 Cl Mo N3
• SMILES: [Mo]12345(Cl)(#N)([N](=C(c6ccccc6)N1CC)CC)[c]1([c]5([c]4([c]3([c]21C)C)C)C)C
• Title of publication: Steric Switching From Photochemical to Thermal Reaction Pathways for Enhanced Efficiency in Metal-Mediated Nitrogen Fixation.
• Authors of publication: Duman, Leila M.; Farrell, Wesley S.; Zavalij, Peter Y.; Sita, Lawrence R.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• a: 12.8041 ± 0.0007 Å
• b: 8.5331 ± 0.0005 Å
• c: 19.6219 ± 0.0011 Å
• α: 90°
• β: 96.601 ± 0.001°
• γ: 90°
• Cell volume: 2129.7 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• 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: 0.036
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0564
• Weighted residual factors for all reflections included in the refinement: 0.0598
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No