Information card for entry 4328923

Structure parameters

• Formula: C29 H36 Mo N2 O5
• Calculated formula: C29 H36 Mo N2 O5
• SMILES: C1(C(C)=[N](c2c(cccc2C)C)[Mo](C#[O])(C#[O])(C#[O])([N]=1c1c(cccc1C)C)[O]=C(C)C)C.C(=O)(C)C
• Title of publication: Molybdenum 1,4-Diazabuta-1,3-diene Tricarbonyl Solvento Complexes Revisited: From Solvatochromism to Attractive Ligand-Ligand Interaction
• Authors of publication: Benjamin Oelkers; Alexander Venker; Jörg Sundermeyer
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 4636 - 4643
• a: 12.6114 ± 0.0017 Å
• b: 16.538 ± 0.0019 Å
• c: 14.08 ± 0.002 Å
• α: 90°
• β: 96.614 ± 0.011°
• γ: 90°
• Cell volume: 2917.1 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.1715
• Residual factor for significantly intense reflections: 0.0647
• Weighted residual factors for significantly intense reflections: 0.1346
• Weighted residual factors for all reflections included in the refinement: 0.1683
• Goodness-of-fit parameter for all reflections included in the refinement: 0.799
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No