Information card for entry 4328921

Structure parameters

• Formula: C25 H30 Mo N2 O4 S
• Calculated formula: C25 H30 Mo N2 O4 S
• SMILES: C1(C(C)=[N](c2c(cccc2C)C)[Mo](C#[O])(C#[O])(C#[O])([N]=1c1c(cccc1C)C)[O]=S(C)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: 8.0229 ± 0.0003 Å
• b: 14.7128 ± 0.0003 Å
• c: 21.1374 ± 0.0008 Å
• α: 90°
• β: 91.586 ± 0.003°
• γ: 90°
• Cell volume: 2494.09 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0579
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0778
• Weighted residual factors for all reflections included in the refinement: 0.0815
• Goodness-of-fit parameter for all reflections included in the refinement: 0.816
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No