Information card for entry 4328925

Structure parameters

• Formula: C27 H32 Mo N2 O3 S
• Calculated formula: C27 H32 Mo N2 O3 S
• SMILES: C1(C(C)=[N](c2c(cccc2C)C)[Mo](C#[O])(C#[O])(C#[O])([N]=1c1c(cccc1C)C)[S]1CCCC1)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: 8.4975 ± 0.0006 Å
• b: 10.0132 ± 0.0007 Å
• c: 16.7062 ± 0.0012 Å
• α: 74.611 ± 0.006°
• β: 85.013 ± 0.006°
• γ: 71.811 ± 0.005°
• Cell volume: 1302.02 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0584
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1083
• Weighted residual factors for all reflections included in the refinement: 0.1114
• Goodness-of-fit parameter for all reflections included in the refinement: 0.921
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No