Information card for entry 4328920

Structure parameters

• Formula: C31 H40 Mo N2 O5
• Calculated formula: C31 H40 Mo N2 O5
• SMILES: C1(C(C)=[N](c2c(cccc2C)C)[Mo](C#[O])(C#[O])(C#[O])([N]=1c1c(cccc1C)C)[O]1CCCC1)C.C1CCCO1
• 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: 8.1441 ± 0.0006 Å
• b: 23.6151 ± 0.0016 Å
• c: 15.1751 ± 0.001 Å
• α: 90°
• β: 92.979 ± 0.006°
• γ: 90°
• Cell volume: 2914.6 ± 0.3 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: 0.1028
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.1238
• Weighted residual factors for all reflections included in the refinement: 0.1438
• Goodness-of-fit parameter for all reflections included in the refinement: 0.941
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No