Information card for entry 4334732

Structure parameters

• Formula: C46 H56 Mo N4 O2
• Calculated formula: C46 H56 Mo N4 O2
• SMILES: C1(C(=[N]([Mo]2([N]=1c1c(cc(cc1C)C)C)([N](=C(C(=[N]2c1c(cc(cc1C)C)C)C)C)c1c(cc(cc1C)C)C)(C#[O])C#[O])c1c(cc(cc1C)C)C)C)C
• Title of publication: Synthesis and Electrochemical Reactivity of Molybdenum Dicarbonyl Supported by a Redox-Active α-Diimine Ligand
• Authors of publication: Isaac R. Corn; Pablo D. Astudillo-Sánchez; Michael J. Zdilla; Phillip E. Fanwick; Michael J. Shaw; Jeffrey T. Miller; Dennis H. Evans; Mahdi M. Abu-Omar
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 5457 - 5463
• a: 15.4335 ± 0.0011 Å
• b: 8.9648 ± 0.0007 Å
• c: 16.7602 ± 0.0013 Å
• α: 90°
• β: 92.03 ± 0.006°
• γ: 90°
• Cell volume: 2317.5 ± 0.3 ų
• Cell temperature: 150 ± 0.02 K
• Ambient diffraction temperature: 150 ± 0.02 K
• Number of distinct elements: 5
• 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: 0.075
• Residual factor for significantly intense reflections: 0.069
• Weighted residual factors for significantly intense reflections: 0.186
• Weighted residual factors for all reflections included in the refinement: 0.192
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CU-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No